(1S)-3-chloro-4-fluoro-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]cyclohexane-1-carboxamide

C30H46ClFN2O — CID 143124932

IUPAC(1S)-3-chloro-4-fluoro-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]cyclohexane-1-carboxamide
SMILESC[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)[C@H]6CCC(F)C(Cl)C6)CC[C@]5(C)C4CC[C@]23CN1C
InChIInChI=1S/C30H46ClFN2O/c1-18-23-8-9-25-22-7-6-20-16-21(34(4)28(35)19-5-10-27(32)26(31)15-19)11-13-29(20,2)24(22)12-14-30(23,25)17-33(18)3/h6,18-19,21-27H,5,7-17H2,1-4H3/t18-,19-,21-,22+,23+,24?,25-,26?,27?,29-,30-/m0/s1
InChIKeyFNMWGLBUVIDEBN-XHCVOJARSA-N
MW505.16 g/mol
LogP6.45
Rot. Bonds2

About (1S)-3-chloro-4-fluoro-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]cyclohexane-1-carboxamide

(1S)-3-chloro-4-fluoro-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]cyclohexane-1-carboxamide (PubChem CID 143124932) has the molecular formula C30H46ClFN2O and a molecular weight of 505.16 g/mol. Its IUPAC name is (1S)-3-chloro-4-fluoro-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S)-3-chloro-4-fluoro-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]cyclohexane-1-carboxamide
PubChem CID143124932
Molecular FormulaC30H46ClFN2O
Molecular Weight505.16 g/mol
Exact Mass504.33
IUPAC Name(1S)-3-chloro-4-fluoro-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]cyclohexane-1-carboxamide
SMILESC[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)[C@H]6CCC(F)C(Cl)C6)CC[C@]5(C)C4CC[C@]23CN1C
InChIInChI=1S/C30H46ClFN2O/c1-18-23-8-9-25-22-7-6-20-16-21(34(4)28(35)19-5-10-27(32)26(31)15-19)11-13-29(20,2)24(22)12-14-30(23,25)17-33(18)3/h6,18-19,21-27H,5,7-17H2,1-4H3/t18-,19-,21-,22+,23+,24?,25-,26?,27?,29-,30-/m0/s1
InChIKeyFNMWGLBUVIDEBN-XHCVOJARSA-N
XLogP6.45
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.16
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S)-3-chloro-4-fluoro-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

N-methyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]cyclopropanecarboxamide
CID 25053284
(1S,2R,5S,6S,9R,12R,13S,16R)-N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine
CID 162847174
4-chloro-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]benzamide
CID 11540263
N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]-1,2-oxazole-5-carboxamide
CID 11510429
(2R)-N-methyl-2-phenyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]propanamide
CID 71121280
(2R)-N,3-dimethyl-2-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butanamide
CID 11496226
2-hydroxy-N,4-dimethyl-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)pentanamide
CID 67423562
3-hydroxypropyl N-methyl-N-[(1R,2S,5S,6S,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]carbamate
CID 59678794
N-methyl-N-[(3R)-4-methyl-2-[methyl-[(1R,2S,5S,6S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]amino]pent-1-en-3-yl]acetamide
CID 59678903
[3-methyl-1-[methyl-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]amino]-1-oxobutan-2-yl] acetate
CID 59678854
2-amino-3-cyano-N-methyl-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)propanamide
CID 67423913
(2R)-2-amino-N-methyl-3-phenyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]propanamide
CID 11496839

Frequently Asked Questions

What is the IUPAC name of (1S)-3-chloro-4-fluoro-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]cyclohexane-1-carboxamide?
The IUPAC name of (1S)-3-chloro-4-fluoro-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]cyclohexane-1-carboxamide (CID 143124932) is (1S)-3-chloro-4-fluoro-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for (1S)-3-chloro-4-fluoro-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]cyclohexane-1-carboxamide?
The canonical SMILES for (1S)-3-chloro-4-fluoro-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]cyclohexane-1-carboxamide is C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)[C@H]6CCC(F)C(Cl)C6)CC[C@]5(C)C4CC[C@]23CN1C.
What is the InChIKey of (1S)-3-chloro-4-fluoro-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]cyclohexane-1-carboxamide?
The InChIKey is FNMWGLBUVIDEBN-XHCVOJARSA-N. The full InChI is InChI=1S/C30H46ClFN2O/c1-18-23-8-9-25-22-7-6-20-16-21(34(4)28(35)19-5-10-27(32)26(31)15-19)11-13-29(20,2)24(22)12-14-30(23,25)17-33(18)3/h6,18-19,21-27H,5,7-17H2,1-4H3/t18-,19-,21-,22+,23+,24?,25-,26?,27?,29-,30-/m0/s1.
What are the key properties of (1S)-3-chloro-4-fluoro-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]cyclohexane-1-carboxamide?
(1S)-3-chloro-4-fluoro-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]cyclohexane-1-carboxamide has a molecular weight of 505.16 g/mol, XLogP of 6.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-chloro-4-fluoro-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 143124932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).