(17S)-N-(4-chlorocyclohexa-1,3-dien-1-yl)-21-fluoro-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-5(13),7,9,11,19,21-hexaene-17-carboxamide

C29H31ClFN3O2 — CID 130286172

IUPAC(17S)-N-(4-chlorocyclohexa-1,3-dien-1-yl)-21-fluoro-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-5(13),7,9,11,19,21-hexaene-17-carboxamide
SMILESCN(C(=O)[C@@H]1CC2=CC(F)=CC(CCCc3[nH]c4ccccc4c3CC(=O)N1)C2)C1=CC=C(Cl)CC1
InChIInChI=1S/C29H31ClFN3O2/c1-34(22-11-9-20(30)10-12-22)29(36)27-16-19-13-18(14-21(31)15-19)5-4-8-26-24(17-28(35)33-27)23-6-2-3-7-25(23)32-26/h2-3,6-7,9,11,14-15,18,27,32H,4-5,8,10,12-13,16-17H2,1H3,(H,33,35)/t18?,27-/m0/s1
InChIKeyVNDIOXMADRXOFT-UEEDVJNSSA-N
MW508.04 g/mol
LogP5.98
Rot. Bonds2

About (17S)-N-(4-chlorocyclohexa-1,3-dien-1-yl)-21-fluoro-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-5(13),7,9,11,19,21-hexaene-17-carboxamide

(17S)-N-(4-chlorocyclohexa-1,3-dien-1-yl)-21-fluoro-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-5(13),7,9,11,19,21-hexaene-17-carboxamide (PubChem CID 130286172) has the molecular formula C29H31ClFN3O2 and a molecular weight of 508.04 g/mol. Its IUPAC name is (17S)-N-(4-chlorocyclohexa-1,3-dien-1-yl)-21-fluoro-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-5(13),7,9,11,19,21-hexaene-17-carboxamide.

Molecular Properties

Compound Name(17S)-N-(4-chlorocyclohexa-1,3-dien-1-yl)-21-fluoro-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-5(13),7,9,11,19,21-hexaene-17-carboxamide
PubChem CID130286172
Molecular FormulaC29H31ClFN3O2
Molecular Weight508.04 g/mol
Exact Mass507.21
IUPAC Name(17S)-N-(4-chlorocyclohexa-1,3-dien-1-yl)-21-fluoro-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-5(13),7,9,11,19,21-hexaene-17-carboxamide
SMILESCN(C(=O)[C@@H]1CC2=CC(F)=CC(CCCc3[nH]c4ccccc4c3CC(=O)N1)C2)C1=CC=C(Cl)CC1
InChIInChI=1S/C29H31ClFN3O2/c1-34(22-11-9-20(30)10-12-22)29(36)27-16-19-13-18(14-21(31)15-19)5-4-8-26-24(17-28(35)33-27)23-6-2-3-7-25(23)32-26/h2-3,6-7,9,11,14-15,18,27,32H,4-5,8,10,12-13,16-17H2,1H3,(H,33,35)/t18?,27-/m0/s1
InChIKeyVNDIOXMADRXOFT-UEEDVJNSSA-N
XLogP5.98
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.04
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (17S)-N-(4-chlorocyclohexa-1,3-dien-1-yl)-21-fluoro-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-5(13),7,9,11,19,21-hexaene-17-carboxamide?
The IUPAC name of (17S)-N-(4-chlorocyclohexa-1,3-dien-1-yl)-21-fluoro-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-5(13),7,9,11,19,21-hexaene-17-carboxamide (CID 130286172) is (17S)-N-(4-chlorocyclohexa-1,3-dien-1-yl)-21-fluoro-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-5(13),7,9,11,19,21-hexaene-17-carboxamide.
What is the SMILES notation for (17S)-N-(4-chlorocyclohexa-1,3-dien-1-yl)-21-fluoro-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-5(13),7,9,11,19,21-hexaene-17-carboxamide?
The canonical SMILES for (17S)-N-(4-chlorocyclohexa-1,3-dien-1-yl)-21-fluoro-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-5(13),7,9,11,19,21-hexaene-17-carboxamide is CN(C(=O)[C@@H]1CC2=CC(F)=CC(CCCc3[nH]c4ccccc4c3CC(=O)N1)C2)C1=CC=C(Cl)CC1.
What is the InChIKey of (17S)-N-(4-chlorocyclohexa-1,3-dien-1-yl)-21-fluoro-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-5(13),7,9,11,19,21-hexaene-17-carboxamide?
The InChIKey is VNDIOXMADRXOFT-UEEDVJNSSA-N. The full InChI is InChI=1S/C29H31ClFN3O2/c1-34(22-11-9-20(30)10-12-22)29(36)27-16-19-13-18(14-21(31)15-19)5-4-8-26-24(17-28(35)33-27)23-6-2-3-7-25(23)32-26/h2-3,6-7,9,11,14-15,18,27,32H,4-5,8,10,12-13,16-17H2,1H3,(H,33,35)/t18?,27-/m0/s1.
What are the key properties of (17S)-N-(4-chlorocyclohexa-1,3-dien-1-yl)-21-fluoro-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-5(13),7,9,11,19,21-hexaene-17-carboxamide?
(17S)-N-(4-chlorocyclohexa-1,3-dien-1-yl)-21-fluoro-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-5(13),7,9,11,19,21-hexaene-17-carboxamide has a molecular weight of 508.04 g/mol, XLogP of 5.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-N-(4-chlorocyclohexa-1,3-dien-1-yl)-21-fluoro-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-5(13),7,9,11,19,21-hexaene-17-carboxamide is sourced from PubChem (CID 130286172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).