1-[(4R,7R,11R)-17-(8-chloronaphthalen-1-yl)-3-deuterio-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-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-5-yl]prop-2-en-1-one

C34H34ClFN6O2 — CID 175772168

About 1-[(4R,7R,11R)-17-(8-chloronaphthalen-1-yl)-3-deuterio-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-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-5-yl]prop-2-en-1-one

1-[(4R,7R,11R)-17-(8-chloronaphthalen-1-yl)-3-deuterio-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-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-5-yl]prop-2-en-1-one (PubChem CID 175772168) has the molecular formula C34H34ClFN6O2 and a molecular weight of 614.14 g/mol. Its IUPAC name is 1-[(4R,7R,11R)-17-(8-chloronaphthalen-1-yl)-3-deuterio-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-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-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4R,7R,11R)-17-(8-chloronaphthalen-1-yl)-3-deuterio-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-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-5-yl]prop-2-en-1-one
• PubChem CID: 175772168
• Molecular Formula: C34H34ClFN6O2
• Molecular Weight: 614.14 g/mol
• Exact Mass: 613.25
• IUPAC Name: 1-[(4R,7R,11R)-17-(8-chloronaphthalen-1-yl)-3-deuterio-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-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-5-yl]prop-2-en-1-one
• SMILES: [2H]C1[C@@H](C)N(C(=O)C=C)C[C@H]2CN3C[C@H]([C@@H]4CCCN4C)Oc4nc5c(F)c(-c6cccc7cccc(Cl)c67)ncc5c(c43)N12
• InChI: InChI=1S/C34H34ClFN6O2/c1-4-27(43)41-17-21-16-40-18-26(25-12-7-13-39(25)3)44-34-33(40)32(42(21)15-19(41)2)23-14-37-30(29(36)31(23)38-34)22-10-5-8-20-9-6-11-24(35)28(20)22/h4-6,8-11,14,19,21,25-26H,1,7,12-13,15-18H2,2-3H3/t19-,21-,25+,26-/m1/s1/i15D/t15?,19-,21-,25+,26-
• InChIKey: BCWGOPOZDICOPA-MEHYZCNQSA-N
• XLogP: 5.51
• TPSA: 65.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.14
LogP ≤ 5	5.51
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 1-[(4R,7R,11R)-17-(8-chloronaphthalen-1-yl)-3-deuterio-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-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-5-yl]prop-2-en-1-one?

The IUPAC name of 1-[(4R,7R,11R)-17-(8-chloronaphthalen-1-yl)-3-deuterio-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-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-5-yl]prop-2-en-1-one (CID 175772168) is 1-[(4R,7R,11R)-17-(8-chloronaphthalen-1-yl)-3-deuterio-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-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-5-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(4R,7R,11R)-17-(8-chloronaphthalen-1-yl)-3-deuterio-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-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-5-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(4R,7R,11R)-17-(8-chloronaphthalen-1-yl)-3-deuterio-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-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-5-yl]prop-2-en-1-one is [2H]C1[C@@H](C)N(C(=O)C=C)C[C@H]2CN3C[C@H]([C@@H]4CCCN4C)Oc4nc5c(F)c(-c6cccc7cccc(Cl)c67)ncc5c(c43)N12.

What is the InChIKey of 1-[(4R,7R,11R)-17-(8-chloronaphthalen-1-yl)-3-deuterio-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-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-5-yl]prop-2-en-1-one?

The InChIKey is BCWGOPOZDICOPA-MEHYZCNQSA-N. The full InChI is InChI=1S/C34H34ClFN6O2/c1-4-27(43)41-17-21-16-40-18-26(25-12-7-13-39(25)3)44-34-33(40)32(42(21)15-19(41)2)23-14-37-30(29(36)31(23)38-34)22-10-5-8-20-9-6-11-24(35)28(20)22/h4-6,8-11,14,19,21,25-26H,1,7,12-13,15-18H2,2-3H3/t19-,21-,25+,26-/m1/s1/i15D/t15?,19-,21-,25+,26-.

What are the key properties of 1-[(4R,7R,11R)-17-(8-chloronaphthalen-1-yl)-3-deuterio-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-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-5-yl]prop-2-en-1-one?

1-[(4R,7R,11R)-17-(8-chloronaphthalen-1-yl)-3-deuterio-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-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-5-yl]prop-2-en-1-one has a molecular weight of 614.14 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,7R,11R)-17-(8-chloronaphthalen-1-yl)-3-deuterio-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-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-5-yl]prop-2-en-1-one is sourced from PubChem (CID 175772168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).