(10S,15S)-12-[(4-chloro-3-fluorophenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione

C32H36ClFN4O6 — CID 131909440

IUPAC(10S,15S)-12-[(4-chloro-3-fluorophenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
SMILESCOCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(Cc3ccc(Cl)c(F)c3)C[C@@H]1OCc1cccc(c1)O2
InChIInChI=1S/C32H36ClFN4O6/c1-41-11-12-42-25-15-23-16-26(17-25)44-24-4-2-3-22(13-24)20-43-30-19-38(18-21-5-6-27(33)28(34)14-21)10-7-29(30)37-32(40)36-9-8-35-31(23)39/h2-6,13-17,29-30H,7-12,18-20H2,1H3,(H,35,39)(H2,36,37,40)/t29-,30-/m0/s1
InChIKeyXQENCSFFWPTYDK-KYJUHHDHSA-N
MW627.11 g/mol
LogP4.50
Rot. Bonds6

About (10S,15S)-12-[(4-chloro-3-fluorophenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione

(10S,15S)-12-[(4-chloro-3-fluorophenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione (PubChem CID 131909440) has the molecular formula C32H36ClFN4O6 and a molecular weight of 627.11 g/mol. Its IUPAC name is (10S,15S)-12-[(4-chloro-3-fluorophenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione.

Molecular Properties

Compound Name(10S,15S)-12-[(4-chloro-3-fluorophenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
PubChem CID131909440
Molecular FormulaC32H36ClFN4O6
Molecular Weight627.11 g/mol
Exact Mass626.23
IUPAC Name(10S,15S)-12-[(4-chloro-3-fluorophenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
SMILESCOCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(Cc3ccc(Cl)c(F)c3)C[C@@H]1OCc1cccc(c1)O2
InChIInChI=1S/C32H36ClFN4O6/c1-41-11-12-42-25-15-23-16-26(17-25)44-24-4-2-3-22(13-24)20-43-30-19-38(18-21-5-6-27(33)28(34)14-21)10-7-29(30)37-32(40)36-9-8-35-31(23)39/h2-6,13-17,29-30H,7-12,18-20H2,1H3,(H,35,39)(H2,36,37,40)/t29-,30-/m0/s1
InChIKeyXQENCSFFWPTYDK-KYJUHHDHSA-N
XLogP4.50
TPSA110.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.11
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (10S,15S)-12-[(4-chloro-3-fluorophenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione with MolForge

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Related Compounds

(10S,15S)-12-[(3-fluoro-2-methoxyphenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131894275
(10S,15S)-25-(2-methoxyethoxy)-12-(1,3-thiazol-2-ylmethyl)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131898187
(10S,15S)-12-[(2-ethylpyrimidin-4-yl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131921429
(10S,15S)-12-(1H-benzimidazol-2-ylmethyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131906129
(10S,15S)-12-(2-hydroxy-4-methylbenzoyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131909984
(10S,15S)-25-methoxy-13-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131925912
(10S,15S)-25-methoxy-13-(1,3-thiazol-4-ylmethyl)-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131918559
(10S,15S)-12-(1H-imidazol-2-ylmethyl)-19-methyl-23-(2-methylpropoxy)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 165426051
(10S,14S)-18-(2-methoxyethyl)-12-[[3-(trifluoromethyl)phenyl]methyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
CID 131924100
(10R,15S)-23-ethoxy-13-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 131947649
(10R,15S)-24-(cyclopropylmethoxy)-13-(pyrazine-2-carbonyl)-2,9-dioxa-13,16,20-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,21-dione
CID 131937856
(5aS,9aS)-8-[(4-chloro-3-fluorophenyl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
CID 124790059

Frequently Asked Questions

What is the IUPAC name of (10S,15S)-12-[(4-chloro-3-fluorophenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?
The IUPAC name of (10S,15S)-12-[(4-chloro-3-fluorophenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione (CID 131909440) is (10S,15S)-12-[(4-chloro-3-fluorophenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione.
What is the SMILES notation for (10S,15S)-12-[(4-chloro-3-fluorophenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?
The canonical SMILES for (10S,15S)-12-[(4-chloro-3-fluorophenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione is COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(Cc3ccc(Cl)c(F)c3)C[C@@H]1OCc1cccc(c1)O2.
What is the InChIKey of (10S,15S)-12-[(4-chloro-3-fluorophenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?
The InChIKey is XQENCSFFWPTYDK-KYJUHHDHSA-N. The full InChI is InChI=1S/C32H36ClFN4O6/c1-41-11-12-42-25-15-23-16-26(17-25)44-24-4-2-3-22(13-24)20-43-30-19-38(18-21-5-6-27(33)28(34)14-21)10-7-29(30)37-32(40)36-9-8-35-31(23)39/h2-6,13-17,29-30H,7-12,18-20H2,1H3,(H,35,39)(H2,36,37,40)/t29-,30-/m0/s1.
What are the key properties of (10S,15S)-12-[(4-chloro-3-fluorophenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?
(10S,15S)-12-[(4-chloro-3-fluorophenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione has a molecular weight of 627.11 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15S)-12-[(4-chloro-3-fluorophenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione is sourced from PubChem (CID 131909440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).