(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

C32H43ClFN5O4 — CID 129436375

IUPAC(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
SMILESCCN1CCN(CCN2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(F)c(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)CC1
InChIInChI=1S/C32H43ClFN5O4/c1-4-37-12-14-38(15-13-37)16-17-39-28(30(41)36-24-7-5-6-19(2)20(24)3)32-11-10-25(43-32)26(27(32)31(39)42)29(40)35-21-8-9-23(34)22(33)18-21/h8-11,18-20,24-28H,4-7,12-17H2,1-3H3,(H,35,40)(H,36,41)/t19-,20+,24-,25-,26-,27-,28+,32+/m1/s1
InChIKeyOINKBIOQNOEMIE-LXFSMYQBSA-N
MW616.18 g/mol
LogP3.15
Rot. Bonds8

About (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

(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 (PubChem CID 129436375) has the molecular formula C32H43ClFN5O4 and a molecular weight of 616.18 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129436375
Molecular FormulaC32H43ClFN5O4
Molecular Weight616.18 g/mol
Exact Mass615.30
IUPAC Name(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
SMILESCCN1CCN(CCN2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(F)c(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)CC1
InChIInChI=1S/C32H43ClFN5O4/c1-4-37-12-14-38(15-13-37)16-17-39-28(30(41)36-24-7-5-6-19(2)20(24)3)32-11-10-25(43-32)26(27(32)31(39)42)29(40)35-21-8-9-23(34)22(33)18-21/h8-11,18-20,24-28H,4-7,12-17H2,1-3H3,(H,35,40)(H,36,41)/t19-,20+,24-,25-,26-,27-,28+,32+/m1/s1
InChIKeyOINKBIOQNOEMIE-LXFSMYQBSA-N
XLogP3.15
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.18
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(1S,2R,5R,6R,7S)-3-[2-(azepan-1-yl)ethyl]-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 99751290
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
(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
(1S,2R,5R,6S,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435768
6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3564491
(1S,2R,5S,6S,7R)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[3-(dipropylamino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436624
(1S,2R,5S,6S,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435844
(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
6-N-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46503771
(1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99750572
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1CCN(CCN2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(F)c(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)CC1.
What is the InChIKey of (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?
The InChIKey is OINKBIOQNOEMIE-LXFSMYQBSA-N. The full InChI is InChI=1S/C32H43ClFN5O4/c1-4-37-12-14-38(15-13-37)16-17-39-28(30(41)36-24-7-5-6-19(2)20(24)3)32-11-10-25(43-32)26(27(32)31(39)42)29(40)35-21-8-9-23(34)22(33)18-21/h8-11,18-20,24-28H,4-7,12-17H2,1-3H3,(H,35,40)(H,36,41)/t19-,20+,24-,25-,26-,27-,28+,32+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 616.18 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129436375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).