(4R,7R,11R)-17-(8-chloro-7-fluoronaphthalen-1-yl)-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-5-prop-2-enoyl-12-oxa-2,5,9,14,18-pentazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one

C34H31ClF2N6O3 — CID 164596995

About (4R,7R,11R)-17-(8-chloro-7-fluoronaphthalen-1-yl)-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-5-prop-2-enoyl-12-oxa-2,5,9,14,18-pentazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one

(4R,7R,11R)-17-(8-chloro-7-fluoronaphthalen-1-yl)-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-5-prop-2-enoyl-12-oxa-2,5,9,14,18-pentazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one (PubChem CID 164596995) has the molecular formula C34H31ClF2N6O3 and a molecular weight of 645.11 g/mol. Its IUPAC name is (4R,7R,11R)-17-(8-chloro-7-fluoronaphthalen-1-yl)-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-5-prop-2-enoyl-12-oxa-2,5,9,14,18-pentazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one.

Molecular Properties

• Compound Name: (4R,7R,11R)-17-(8-chloro-7-fluoronaphthalen-1-yl)-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-5-prop-2-enoyl-12-oxa-2,5,9,14,18-pentazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one
• PubChem CID: 164596995
• Molecular Formula: C34H31ClF2N6O3
• Molecular Weight: 645.11 g/mol
• Exact Mass: 644.21
• IUPAC Name: (4R,7R,11R)-17-(8-chloro-7-fluoronaphthalen-1-yl)-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-5-prop-2-enoyl-12-oxa-2,5,9,14,18-pentazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one
• SMILES: C=CC(=O)N1C[C@@H]2C(=O)N3C[C@H]([C@@H]4CCCN4C)Oc4nc5c(F)c(-c6cccc7ccc(F)c(Cl)c67)ncc5c(c43)N2C[C@H]1C
• InChI: InChI=1S/C34H31ClF2N6O3/c1-4-25(44)41-15-23-34(45)43-16-24(22-9-6-12-40(22)3)46-33-32(43)31(42(23)14-17(41)2)20-13-38-29(28(37)30(20)39-33)19-8-5-7-18-10-11-21(36)27(35)26(18)19/h4-5,7-8,10-11,13,17,22-24H,1,6,9,12,14-16H2,2-3H3/t17-,22+,23-,24-/m1/s1
• InChIKey: YLVNHZHDRSXKIC-TXCSNJEZSA-N
• XLogP: 5.18
• TPSA: 82.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.11
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,7R,11R)-17-(8-chloro-7-fluoronaphthalen-1-yl)-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-5-prop-2-enoyl-12-oxa-2,5,9,14,18-pentazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one?

The IUPAC name of (4R,7R,11R)-17-(8-chloro-7-fluoronaphthalen-1-yl)-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-5-prop-2-enoyl-12-oxa-2,5,9,14,18-pentazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one (CID 164596995) is (4R,7R,11R)-17-(8-chloro-7-fluoronaphthalen-1-yl)-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-5-prop-2-enoyl-12-oxa-2,5,9,14,18-pentazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one.

What is the SMILES notation for (4R,7R,11R)-17-(8-chloro-7-fluoronaphthalen-1-yl)-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-5-prop-2-enoyl-12-oxa-2,5,9,14,18-pentazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one?

The canonical SMILES for (4R,7R,11R)-17-(8-chloro-7-fluoronaphthalen-1-yl)-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-5-prop-2-enoyl-12-oxa-2,5,9,14,18-pentazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one is C=CC(=O)N1C[C@@H]2C(=O)N3C[C@H]([C@@H]4CCCN4C)Oc4nc5c(F)c(-c6cccc7ccc(F)c(Cl)c67)ncc5c(c43)N2C[C@H]1C.

What is the InChIKey of (4R,7R,11R)-17-(8-chloro-7-fluoronaphthalen-1-yl)-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-5-prop-2-enoyl-12-oxa-2,5,9,14,18-pentazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one?

The InChIKey is YLVNHZHDRSXKIC-TXCSNJEZSA-N. The full InChI is InChI=1S/C34H31ClF2N6O3/c1-4-25(44)41-15-23-34(45)43-16-24(22-9-6-12-40(22)3)46-33-32(43)31(42(23)14-17(41)2)20-13-38-29(28(37)30(20)39-33)19-8-5-7-18-10-11-21(36)27(35)26(18)19/h4-5,7-8,10-11,13,17,22-24H,1,6,9,12,14-16H2,2-3H3/t17-,22+,23-,24-/m1/s1.

What are the key properties of (4R,7R,11R)-17-(8-chloro-7-fluoronaphthalen-1-yl)-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-5-prop-2-enoyl-12-oxa-2,5,9,14,18-pentazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one?

(4R,7R,11R)-17-(8-chloro-7-fluoronaphthalen-1-yl)-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-5-prop-2-enoyl-12-oxa-2,5,9,14,18-pentazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one has a molecular weight of 645.11 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R,11R)-17-(8-chloro-7-fluoronaphthalen-1-yl)-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-5-prop-2-enoyl-12-oxa-2,5,9,14,18-pentazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one is sourced from PubChem (CID 164596995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).