(1S,2R,5R,6R,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C34H39ClFN3O4 — CID 129435930

IUPAC(1S,2R,5R,6R,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H]1N([C@H](C)CCc2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(F)c(Cl)c3)[C@@H]3C=C[C@]21O3
InChIInChI=1S/C34H39ClFN3O4/c1-19-8-7-11-26(21(19)3)38-32(41)30-34-17-16-27(43-34)28(31(40)37-23-14-15-25(36)24(35)18-23)29(34)33(42)39(30)20(2)12-13-22-9-5-4-6-10-22/h4-6,9-10,14-21,26-30H,7-8,11-13H2,1-3H3,(H,37,40)(H,38,41)/t19-,20-,21+,26+,27+,28+,29+,30+,34+/m1/s1
InChIKeyKFOWJUNGEVZDOJ-GMCLQZJZSA-N
MW608.15 g/mol
LogP5.53
Rot. Bonds8

About (1S,2R,5R,6R,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2R,5R,6R,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129435930) has the molecular formula C34H39ClFN3O4 and a molecular weight of 608.15 g/mol. Its IUPAC name is (1S,2R,5R,6R,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,5R,6R,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID129435930
Molecular FormulaC34H39ClFN3O4
Molecular Weight608.15 g/mol
Exact Mass607.26
IUPAC Name(1S,2R,5R,6R,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H]1N([C@H](C)CCc2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(F)c(Cl)c3)[C@@H]3C=C[C@]21O3
InChIInChI=1S/C34H39ClFN3O4/c1-19-8-7-11-26(21(19)3)38-32(41)30-34-17-16-27(43-34)28(31(40)37-23-14-15-25(36)24(35)18-23)29(34)33(42)39(30)20(2)12-13-22-9-5-4-6-10-22/h4-6,9-10,14-21,26-30H,7-8,11-13H2,1-3H3,(H,37,40)(H,38,41)/t19-,20-,21+,26+,27+,28+,29+,30+,34+/m1/s1
InChIKeyKFOWJUNGEVZDOJ-GMCLQZJZSA-N
XLogP5.53
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.15
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6R,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide with MolForge

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Related Compounds

(5S,7R)-6-N-(3-chloro-4-fluorophenyl)-3-[(4-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049029
6-N-(3-chloro-4-fluorophenyl)-3-[(4-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46503862
(1S,2R,5S,6S,7R)-3-[(2S)-butan-2-yl]-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436984
(1S,2R,5S,6S,7R)-3-[3-(4-benzylpiperidin-1-yl)propyl]-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436462
(1S,2R,5S,6R,7R)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100606165
(5R,7S)-6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87048756
(1S,2R,5R,6S,7S)-6-N-(3-chloro-4-fluorophenyl)-3-cyclohexyl-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437110
(5S,7R)-3-benzyl-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87048823
6-N-(3-chloro-4-fluorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4223745
(1S,2R,5S,6S,7R)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436375
(1S,2R,5R,6S,7S)-3-[(2S)-butan-2-yl]-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435492
(5R,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049069

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2R,5R,6R,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129435930) is (1S,2R,5R,6R,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1S,2R,5R,6R,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2R,5R,6R,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H]1N([C@H](C)CCc2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(F)c(Cl)c3)[C@@H]3C=C[C@]21O3.
What is the InChIKey of (1S,2R,5R,6R,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is KFOWJUNGEVZDOJ-GMCLQZJZSA-N. The full InChI is InChI=1S/C34H39ClFN3O4/c1-19-8-7-11-26(21(19)3)38-32(41)30-34-17-16-27(43-34)28(31(40)37-23-14-15-25(36)24(35)18-23)29(34)33(42)39(30)20(2)12-13-22-9-5-4-6-10-22/h4-6,9-10,14-21,26-30H,7-8,11-13H2,1-3H3,(H,37,40)(H,38,41)/t19-,20-,21+,26+,27+,28+,29+,30+,34+/m1/s1.
What are the key properties of (1S,2R,5R,6R,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5R,6R,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 608.15 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129435930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).