(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

C33H46ClFN4O4 — CID 129436624

About (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

(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 (PubChem CID 129436624) has the molecular formula C33H46ClFN4O4 and a molecular weight of 617.21 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 129436624
• Molecular Formula: C33H46ClFN4O4
• Molecular Weight: 617.21 g/mol
• Exact Mass: 616.32
• IUPAC Name: (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
• SMILES: CCCN(CCC)CCCN1C(=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/C33H46ClFN4O4/c1-5-15-38(16-6-2)17-8-18-39-29(31(41)37-25-10-7-9-20(3)21(25)4)33-14-13-26(43-33)27(28(33)32(39)42)30(40)36-22-11-12-24(35)23(34)19-22/h11-14,19-21,25-29H,5-10,15-18H2,1-4H3,(H,36,40)(H,37,41)/t20-,21-,25+,26+,27+,28+,29-,33-/m0/s1
• InChIKey: QTBOIOVFPCNPIH-GARWBGNXSA-N
• XLogP: 5.02
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.21
LogP ≤ 5	5.02
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,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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCN(CCC)CCCN1C(=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,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?

The InChIKey is QTBOIOVFPCNPIH-GARWBGNXSA-N. The full InChI is InChI=1S/C33H46ClFN4O4/c1-5-15-38(16-6-2)17-8-18-39-29(31(41)37-25-10-7-9-20(3)21(25)4)33-14-13-26(43-33)27(28(33)32(39)42)30(40)36-22-11-12-24(35)23(34)19-22/h11-14,19-21,25-29H,5-10,15-18H2,1-4H3,(H,36,40)(H,37,41)/t20-,21-,25+,26+,27+,28+,29-,33-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 617.21 g/mol, XLogP of 5.02, 12 rotatable bonds, 2 hydrogen bond donors, and 5 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,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 is sourced from PubChem (CID 129436624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).