(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

C32H44ClFN4O4 — CID 129435768

About (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

(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 (PubChem CID 129435768) has the molecular formula C32H44ClFN4O4 and a molecular weight of 603.18 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 129435768
• Molecular Formula: C32H44ClFN4O4
• Molecular Weight: 603.18 g/mol
• Exact Mass: 602.30
• IUPAC Name: (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
• SMILES: CCCN(CCC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(F)c(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C
• InChI: InChI=1S/C32H44ClFN4O4/c1-5-14-37(15-6-2)16-17-38-28(30(40)36-24-9-7-8-19(3)20(24)4)32-13-12-25(42-32)26(27(32)31(38)41)29(39)35-21-10-11-23(34)22(33)18-21/h10-13,18-20,24-28H,5-9,14-17H2,1-4H3,(H,35,39)(H,36,40)/t19-,20+,24+,25-,26+,27-,28-,32-/m0/s1
• InChIKey: IQOQYUOJYIWRIX-WVTCXZJRSA-N
• XLogP: 4.63
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.18
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCN(CCC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(F)c(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C.

What is the InChIKey of (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?

The InChIKey is IQOQYUOJYIWRIX-WVTCXZJRSA-N. The full InChI is InChI=1S/C32H44ClFN4O4/c1-5-14-37(15-6-2)16-17-38-28(30(40)36-24-9-7-8-19(3)20(24)4)32-13-12-25(42-32)26(27(32)31(38)41)29(39)35-21-10-11-23(34)22(33)18-21/h10-13,18-20,24-28H,5-9,14-17H2,1-4H3,(H,35,39)(H,36,40)/t19-,20+,24+,25-,26+,27-,28-,32-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 603.18 g/mol, XLogP of 4.63, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 129435768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).