1-(4-fluorophenyl)-4-[(10R,15S)-4-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one

C33H35F2N3O2 — CID 175665310

IUPAC1-(4-fluorophenyl)-4-[(10R,15S)-4-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
SMILESO=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3CCCC(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C33H35F2N3O2/c34-25-12-8-23(9-13-25)31(39)6-2-17-36-19-16-29-28(22-36)27-4-1-5-30-33(27)38(29)21-20-37(30)18-3-7-32(40)24-10-14-26(35)15-11-24/h1,4-5,8-15,28-29H,2-3,6-7,16-22H2/t28-,29-/m0/s1
InChIKeyOIRAMDYQDMWOND-VMPREFPWSA-N
MW543.66 g/mol
LogP6.09
Rot. Bonds10

About 1-(4-fluorophenyl)-4-[(10R,15S)-4-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one

1-(4-fluorophenyl)-4-[(10R,15S)-4-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one (PubChem CID 175665310) has the molecular formula C33H35F2N3O2 and a molecular weight of 543.66 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[(10R,15S)-4-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[(10R,15S)-4-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
PubChem CID175665310
Molecular FormulaC33H35F2N3O2
Molecular Weight543.66 g/mol
Exact Mass543.27
IUPAC Name1-(4-fluorophenyl)-4-[(10R,15S)-4-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
SMILESO=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3CCCC(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C33H35F2N3O2/c34-25-12-8-23(9-13-25)31(39)6-2-17-36-19-16-29-28(22-36)27-4-1-5-30-33(27)38(29)21-20-37(30)18-3-7-32(40)24-10-14-26(35)15-11-24/h1,4-5,8-15,28-29H,2-3,6-7,16-22H2/t28-,29-/m0/s1
InChIKeyOIRAMDYQDMWOND-VMPREFPWSA-N
XLogP6.09
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-fluorophenyl)-4-[(10R,15S)-4-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one with MolForge

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Related Compounds

1-(4-fluorophenyl)-4-[(10R,15R)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
CID 90655125
1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]butan-1-one
CID 130184869
1-(4-fluorophenyl)-4-[(2R,8R)-14-methyl-1,5,14-triazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-trien-5-yl]butan-1-one
CID 90655127
1-(4-fluorophenyl)-4-[(2S,8S)-14-methyl-1,5,14-triazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-trien-5-yl]butan-1-one
CID 90655113
12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 142522293
(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 130289280
1-(4-methylphenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
CID 58806125
4-(4-ethyl-3,3-dihydroxy-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)-1-(4-fluorophenyl)butan-1-one
CID 177041318
4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)butan-1-one
CID 153415795
octanoyloxymethyl (10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate
CID 118697640
4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)-1-(4-fluorophenyl)butan-1-one
CID 22021641
1-(4-fluorophenyl)-3-[(10R,15S)-4-methylspiro[1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-3,1'-cyclopropane]-12-yl]propan-1-one
CID 171835607

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[(10R,15S)-4-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[(10R,15S)-4-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one (CID 175665310) is 1-(4-fluorophenyl)-4-[(10R,15S)-4-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[(10R,15S)-4-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[(10R,15S)-4-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one is O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3CCCC(=O)c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[(10R,15S)-4-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one?
The InChIKey is OIRAMDYQDMWOND-VMPREFPWSA-N. The full InChI is InChI=1S/C33H35F2N3O2/c34-25-12-8-23(9-13-25)31(39)6-2-17-36-19-16-29-28(22-36)27-4-1-5-30-33(27)38(29)21-20-37(30)18-3-7-32(40)24-10-14-26(35)15-11-24/h1,4-5,8-15,28-29H,2-3,6-7,16-22H2/t28-,29-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-4-[(10R,15S)-4-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one?
1-(4-fluorophenyl)-4-[(10R,15S)-4-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one has a molecular weight of 543.66 g/mol, XLogP of 6.09, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[(10R,15S)-4-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one is sourced from PubChem (CID 175665310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).