(2R)-N-[[(19S)-7-chloro-19-ethyl-6,8-difluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-2-cyclopropyl-4,4-dimethylpentanamide

C31H32ClF2N3O5 — CID 177282454

About (2R)-N-[[(19S)-7-chloro-19-ethyl-6,8-difluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-2-cyclopropyl-4,4-dimethylpentanamide

(2R)-N-[[(19S)-7-chloro-19-ethyl-6,8-difluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-2-cyclopropyl-4,4-dimethylpentanamide (PubChem CID 177282454) has the molecular formula C31H32ClF2N3O5 and a molecular weight of 600.06 g/mol. Its IUPAC name is (2R)-N-[[(19S)-7-chloro-19-ethyl-6,8-difluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-2-cyclopropyl-4,4-dimethylpentanamide.

Molecular Properties

• Compound Name: (2R)-N-[[(19S)-7-chloro-19-ethyl-6,8-difluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-2-cyclopropyl-4,4-dimethylpentanamide
• PubChem CID: 177282454
• Molecular Formula: C31H32ClF2N3O5
• Molecular Weight: 600.06 g/mol
• Exact Mass: 599.20
• IUPAC Name: (2R)-N-[[(19S)-7-chloro-19-ethyl-6,8-difluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-2-cyclopropyl-4,4-dimethylpentanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(Cl)c(F)c1c2CNC(=O)[C@H](CC(C)(C)C)C1CC1
• InChI: InChI=1S/C31H32ClF2N3O5/c1-5-31(41)19-8-22-26-17(12-37(22)28(39)18(19)13-42-29(31)40)16(23-21(36-26)9-20(33)24(32)25(23)34)11-35-27(38)15(14-6-7-14)10-30(2,3)4/h8-9,14-15,41H,5-7,10-13H2,1-4H3,(H,35,38)/t15-,31+/m1/s1
• InChIKey: RILAJOLLGAGOCG-QLCIJSRNSA-N
• XLogP: 5.09
• TPSA: 110.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.06
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[(19S)-7-chloro-19-ethyl-6,8-difluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-2-cyclopropyl-4,4-dimethylpentanamide?

The IUPAC name of (2R)-N-[[(19S)-7-chloro-19-ethyl-6,8-difluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-2-cyclopropyl-4,4-dimethylpentanamide (CID 177282454) is (2R)-N-[[(19S)-7-chloro-19-ethyl-6,8-difluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-2-cyclopropyl-4,4-dimethylpentanamide.

What is the SMILES notation for (2R)-N-[[(19S)-7-chloro-19-ethyl-6,8-difluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-2-cyclopropyl-4,4-dimethylpentanamide?

The canonical SMILES for (2R)-N-[[(19S)-7-chloro-19-ethyl-6,8-difluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-2-cyclopropyl-4,4-dimethylpentanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(Cl)c(F)c1c2CNC(=O)[C@H](CC(C)(C)C)C1CC1.

What is the InChIKey of (2R)-N-[[(19S)-7-chloro-19-ethyl-6,8-difluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-2-cyclopropyl-4,4-dimethylpentanamide?

The InChIKey is RILAJOLLGAGOCG-QLCIJSRNSA-N. The full InChI is InChI=1S/C31H32ClF2N3O5/c1-5-31(41)19-8-22-26-17(12-37(22)28(39)18(19)13-42-29(31)40)16(23-21(36-26)9-20(33)24(32)25(23)34)11-35-27(38)15(14-6-7-14)10-30(2,3)4/h8-9,14-15,41H,5-7,10-13H2,1-4H3,(H,35,38)/t15-,31+/m1/s1.

What are the key properties of (2R)-N-[[(19S)-7-chloro-19-ethyl-6,8-difluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-2-cyclopropyl-4,4-dimethylpentanamide?

(2R)-N-[[(19S)-7-chloro-19-ethyl-6,8-difluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-2-cyclopropyl-4,4-dimethylpentanamide has a molecular weight of 600.06 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[(19S)-7-chloro-19-ethyl-6,8-difluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-2-cyclopropyl-4,4-dimethylpentanamide is sourced from PubChem (CID 177282454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).