1-(3-chloropropoxy)-4-fluorobenzene;(10R,15S)-2,2-dideuterio-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-2,2-dideuterio-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

C44H49ClF2N6O4 — CID 161352090

IUPAC1-(3-chloropropoxy)-4-fluorobenzene;(10R,15S)-2,2-dideuterio-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-2,2-dideuterio-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
SMILESFc1ccc(OCCCCl)cc1.[2H]C1([2H])C(=O)Nc2cccc3c2N1[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]31.[2H]C1([2H])C(=O)Nc2cccc3c2N1[C@H]1CCNC[C@@H]31
InChIInChI=1S/C22H24FN3O2.C13H15N3O.C9H10ClFO/c23-15-5-7-16(8-6-15)28-12-2-10-25-11-9-20-18(13-25)17-3-1-4-19-22(17)26(20)14-21(27)24-19;17-12-7-16-11-4-5-14-6-9(11)8-2-1-3-10(15-12)13(8)16;10-6-1-7-12-9-4-2-8(11)3-5-9/h1,3-8,18,20H,2,9-14H2,(H,24,27);1-3,9,11,14H,4-7H2,(H,15,17);2-5H,1,6-7H2/t18-,20-;9-,11-;/m00./s1/i14D2;7D2;
InChIKeyVOBBZDAUILKPEV-MDOKMQSWSA-N
MW803.39 g/mol
LogP6.96
Rot. Bonds9

About 1-(3-chloropropoxy)-4-fluorobenzene;(10R,15S)-2,2-dideuterio-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-2,2-dideuterio-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

1-(3-chloropropoxy)-4-fluorobenzene;(10R,15S)-2,2-dideuterio-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-2,2-dideuterio-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (PubChem CID 161352090) has the molecular formula C44H49ClF2N6O4 and a molecular weight of 803.39 g/mol. Its IUPAC name is 1-(3-chloropropoxy)-4-fluorobenzene;(10R,15S)-2,2-dideuterio-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-2,2-dideuterio-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.

Molecular Properties

Compound Name1-(3-chloropropoxy)-4-fluorobenzene;(10R,15S)-2,2-dideuterio-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-2,2-dideuterio-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
PubChem CID161352090
Molecular FormulaC44H49ClF2N6O4
Molecular Weight803.39 g/mol
Exact Mass802.37
IUPAC Name1-(3-chloropropoxy)-4-fluorobenzene;(10R,15S)-2,2-dideuterio-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-2,2-dideuterio-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
SMILESFc1ccc(OCCCCl)cc1.[2H]C1([2H])C(=O)Nc2cccc3c2N1[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]31.[2H]C1([2H])C(=O)Nc2cccc3c2N1[C@H]1CCNC[C@@H]31
InChIInChI=1S/C22H24FN3O2.C13H15N3O.C9H10ClFO/c23-15-5-7-16(8-6-15)28-12-2-10-25-11-9-20-18(13-25)17-3-1-4-19-22(17)26(20)14-21(27)24-19;17-12-7-16-11-4-5-14-6-9(11)8-2-1-3-10(15-12)13(8)16;10-6-1-7-12-9-4-2-8(11)3-5-9/h1,3-8,18,20H,2,9-14H2,(H,24,27);1-3,9,11,14H,4-7H2,(H,15,17);2-5H,1,6-7H2/t18-,20-;9-,11-;/m00./s1/i14D2;7D2;
InChIKeyVOBBZDAUILKPEV-MDOKMQSWSA-N
XLogP6.96
TPSA98.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.39
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-(3-chloropropoxy)-4-fluorobenzene;(10R,15S)-2,2-dideuterio-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-2,2-dideuterio-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one with MolForge

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Related Compounds

(10R,15S)-2,2-dideuterio-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 155764808
1-(3-bromo-1,1,2,2,3,3-hexadeuteriopropoxy)-4-fluorobenzene;(10R,15S)-12-[1,1,2,2,3,3-hexadeuterio-3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 159033570
(10R,15S)-12-[3-(2,3,6-trideuterio-4-fluoro-5-methylphenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 160539773
N,N-dimethyl-4-[3-[(10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzamide
CID 177297684
(10R)-12-[3-(4-fluorophenoxy)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 70253794
12-[4-(4-fluorophenyl)-4-hydroxybutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 130289393
hexadecyl (10R,15S)-12-[3-(4-fluorophenoxy)propyl]-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate
CID 162778870
12-[3-(6-fluoro-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 135197485
(10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(3-pyridin-4-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 159914862
(15R)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208694
ethyl (10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 20578971
(10R,15S)-12-[2-(2,3-dihydro-1-benzofuran-7-ylamino)ethyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208860

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropoxy)-4-fluorobenzene;(10R,15S)-2,2-dideuterio-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-2,2-dideuterio-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The IUPAC name of 1-(3-chloropropoxy)-4-fluorobenzene;(10R,15S)-2,2-dideuterio-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-2,2-dideuterio-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (CID 161352090) is 1-(3-chloropropoxy)-4-fluorobenzene;(10R,15S)-2,2-dideuterio-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-2,2-dideuterio-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.
What is the SMILES notation for 1-(3-chloropropoxy)-4-fluorobenzene;(10R,15S)-2,2-dideuterio-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-2,2-dideuterio-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The canonical SMILES for 1-(3-chloropropoxy)-4-fluorobenzene;(10R,15S)-2,2-dideuterio-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-2,2-dideuterio-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is Fc1ccc(OCCCCl)cc1.[2H]C1([2H])C(=O)Nc2cccc3c2N1[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]31.[2H]C1([2H])C(=O)Nc2cccc3c2N1[C@H]1CCNC[C@@H]31.
What is the InChIKey of 1-(3-chloropropoxy)-4-fluorobenzene;(10R,15S)-2,2-dideuterio-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-2,2-dideuterio-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The InChIKey is VOBBZDAUILKPEV-MDOKMQSWSA-N. The full InChI is InChI=1S/C22H24FN3O2.C13H15N3O.C9H10ClFO/c23-15-5-7-16(8-6-15)28-12-2-10-25-11-9-20-18(13-25)17-3-1-4-19-22(17)26(20)14-21(27)24-19;17-12-7-16-11-4-5-14-6-9(11)8-2-1-3-10(15-12)13(8)16;10-6-1-7-12-9-4-2-8(11)3-5-9/h1,3-8,18,20H,2,9-14H2,(H,24,27);1-3,9,11,14H,4-7H2,(H,15,17);2-5H,1,6-7H2/t18-,20-;9-,11-;/m00./s1/i14D2;7D2;.
What are the key properties of 1-(3-chloropropoxy)-4-fluorobenzene;(10R,15S)-2,2-dideuterio-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-2,2-dideuterio-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
1-(3-chloropropoxy)-4-fluorobenzene;(10R,15S)-2,2-dideuterio-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-2,2-dideuterio-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one has a molecular weight of 803.39 g/mol, XLogP of 6.96, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropoxy)-4-fluorobenzene;(10R,15S)-2,2-dideuterio-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-2,2-dideuterio-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is sourced from PubChem (CID 161352090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).