(1R,11R)-5-[4-(1-benzyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-fluorophenyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one

C38H36FN4O2P — CID 178039565

About (1R,11R)-5-[4-(1-benzyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-fluorophenyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one

(1R,11R)-5-[4-(1-benzyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-fluorophenyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one (PubChem CID 178039565) has the molecular formula C38H36FN4O2P and a molecular weight of 630.70 g/mol. Its IUPAC name is (1R,11R)-5-[4-(1-benzyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-fluorophenyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one.

Molecular Properties

• Compound Name: (1R,11R)-5-[4-(1-benzyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-fluorophenyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
• PubChem CID: 178039565
• Molecular Formula: C38H36FN4O2P
• Molecular Weight: 630.70 g/mol
• Exact Mass: 630.26
• IUPAC Name: (1R,11R)-5-[4-(1-benzyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-fluorophenyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
• SMILES: CN1C(=O)c2cccc(C3CC3)c2[C@H]2C[C@@H]1c1nc3ccc(-c4ccc(P5(=O)CCN(Cc6ccccc6)CC5)c(F)c4)cc3n12
• InChI: InChI=1S/C38H36FN4O2P/c1-41-34-22-33(36-28(25-10-11-25)8-5-9-29(36)38(41)44)43-32-21-27(12-14-31(32)40-37(34)43)26-13-15-35(30(39)20-26)46(45)18-16-42(17-19-46)23-24-6-3-2-4-7-24/h2-9,12-15,20-21,25,33-34H,10-11,16-19,22-23H2,1H3/t33-,34-/m1/s1
• InChIKey: XMXPBMCTKFUAHH-KKLWWLSJSA-N
• XLogP: 7.34
• TPSA: 58.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.70
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,11R)-5-[4-(1-benzyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-fluorophenyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one?

The IUPAC name of (1R,11R)-5-[4-(1-benzyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-fluorophenyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one (CID 178039565) is (1R,11R)-5-[4-(1-benzyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-fluorophenyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one.

What is the SMILES notation for (1R,11R)-5-[4-(1-benzyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-fluorophenyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one?

The canonical SMILES for (1R,11R)-5-[4-(1-benzyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-fluorophenyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one is CN1C(=O)c2cccc(C3CC3)c2[C@H]2C[C@@H]1c1nc3ccc(-c4ccc(P5(=O)CCN(Cc6ccccc6)CC5)c(F)c4)cc3n12.

What is the InChIKey of (1R,11R)-5-[4-(1-benzyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-fluorophenyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one?

The InChIKey is XMXPBMCTKFUAHH-KKLWWLSJSA-N. The full InChI is InChI=1S/C38H36FN4O2P/c1-41-34-22-33(36-28(25-10-11-25)8-5-9-29(36)38(41)44)43-32-21-27(12-14-31(32)40-37(34)43)26-13-15-35(30(39)20-26)46(45)18-16-42(17-19-46)23-24-6-3-2-4-7-24/h2-9,12-15,20-21,25,33-34H,10-11,16-19,22-23H2,1H3/t33-,34-/m1/s1.

What are the key properties of (1R,11R)-5-[4-(1-benzyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-fluorophenyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one?

(1R,11R)-5-[4-(1-benzyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-fluorophenyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one has a molecular weight of 630.70 g/mol, XLogP of 7.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11R)-5-[4-(1-benzyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-fluorophenyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one is sourced from PubChem (CID 178039565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).