(1R,10S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-9-ethyl-6-hydroxy-5,8-dioxo-12-oxa-2,9-diazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-4-carboxamide

C22H22ClF2N3O5 — CID 129094872

About (1R,10S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-9-ethyl-6-hydroxy-5,8-dioxo-12-oxa-2,9-diazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-4-carboxamide

(1R,10S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-9-ethyl-6-hydroxy-5,8-dioxo-12-oxa-2,9-diazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-4-carboxamide (PubChem CID 129094872) has the molecular formula C22H22ClF2N3O5 and a molecular weight of 481.88 g/mol. Its IUPAC name is (1R,10S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-9-ethyl-6-hydroxy-5,8-dioxo-12-oxa-2,9-diazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-4-carboxamide.

Molecular Properties

• Compound Name: (1R,10S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-9-ethyl-6-hydroxy-5,8-dioxo-12-oxa-2,9-diazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-4-carboxamide
• PubChem CID: 129094872
• Molecular Formula: C22H22ClF2N3O5
• Molecular Weight: 481.88 g/mol
• Exact Mass: 481.12
• IUPAC Name: (1R,10S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-9-ethyl-6-hydroxy-5,8-dioxo-12-oxa-2,9-diazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-4-carboxamide
• SMILES: CCN1C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)c(Cl)c3F)cn2[C@@H]2CCCOC[C@H]21
• InChI: InChI=1S/C22H22ClF2N3O5/c1-2-27-15-10-33-7-3-4-14(15)28-9-12(19(29)20(30)18(28)22(27)32)21(31)26-8-11-5-6-13(24)16(23)17(11)25/h5-6,9,14-15,30H,2-4,7-8,10H2,1H3,(H,26,31)/t14-,15-/m1/s1
• InChIKey: WERKWLDMVAXFFN-HUUCEWRRSA-N
• XLogP: 2.61
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.88
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,10S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-9-ethyl-6-hydroxy-5,8-dioxo-12-oxa-2,9-diazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-4-carboxamide?

The IUPAC name of (1R,10S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-9-ethyl-6-hydroxy-5,8-dioxo-12-oxa-2,9-diazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-4-carboxamide (CID 129094872) is (1R,10S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-9-ethyl-6-hydroxy-5,8-dioxo-12-oxa-2,9-diazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-4-carboxamide.

What is the SMILES notation for (1R,10S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-9-ethyl-6-hydroxy-5,8-dioxo-12-oxa-2,9-diazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-4-carboxamide?

The canonical SMILES for (1R,10S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-9-ethyl-6-hydroxy-5,8-dioxo-12-oxa-2,9-diazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-4-carboxamide is CCN1C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)c(Cl)c3F)cn2[C@@H]2CCCOC[C@H]21.

What is the InChIKey of (1R,10S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-9-ethyl-6-hydroxy-5,8-dioxo-12-oxa-2,9-diazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-4-carboxamide?

The InChIKey is WERKWLDMVAXFFN-HUUCEWRRSA-N. The full InChI is InChI=1S/C22H22ClF2N3O5/c1-2-27-15-10-33-7-3-4-14(15)28-9-12(19(29)20(30)18(28)22(27)32)21(31)26-8-11-5-6-13(24)16(23)17(11)25/h5-6,9,14-15,30H,2-4,7-8,10H2,1H3,(H,26,31)/t14-,15-/m1/s1.

What are the key properties of (1R,10S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-9-ethyl-6-hydroxy-5,8-dioxo-12-oxa-2,9-diazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-4-carboxamide?

(1R,10S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-9-ethyl-6-hydroxy-5,8-dioxo-12-oxa-2,9-diazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-4-carboxamide has a molecular weight of 481.88 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-9-ethyl-6-hydroxy-5,8-dioxo-12-oxa-2,9-diazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-4-carboxamide is sourced from PubChem (CID 129094872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).