10-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C31H37FN8O3 — CID 90431753

About 10-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

10-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 90431753) has the molecular formula C31H37FN8O3 and a molecular weight of 588.69 g/mol. Its IUPAC name is 10-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 10-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
• PubChem CID: 90431753
• Molecular Formula: C31H37FN8O3
• Molecular Weight: 588.69 g/mol
• Exact Mass: 588.30
• IUPAC Name: 10-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
• SMILES: COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1c(F)cccc1C(=O)N2C
• InChI: InChI=1S/C31H37FN8O3/c1-36-14-16-39(17-15-36)21-10-12-40(13-11-21)29(41)20-8-9-24(26(18-20)43-4)34-31-33-19-25-28(35-31)38(3)27-22(30(42)37(25)2)6-5-7-23(27)32/h5-9,18-19,21H,10-17H2,1-4H3,(H,33,34,35)
• InChIKey: VZVRARIEDRGEHU-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 97.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.69
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 10-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

The IUPAC name of 10-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 90431753) is 10-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

What is the SMILES notation for 10-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

The canonical SMILES for 10-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1c(F)cccc1C(=O)N2C.

What is the InChIKey of 10-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

The InChIKey is VZVRARIEDRGEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN8O3/c1-36-14-16-39(17-15-36)21-10-12-40(13-11-21)29(41)20-8-9-24(26(18-20)43-4)34-31-33-19-25-28(35-31)38(3)27-22(30(42)37(25)2)6-5-7-23(27)32/h5-9,18-19,21H,10-17H2,1-4H3,(H,33,34,35).

What are the key properties of 10-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

10-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 588.69 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 90431753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).