2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethyl-3,11a-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one

C30H37FN8O2 — CID 144728406

IUPAC2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethyl-3,11a-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCN1CCN(C2CCN(C(=O)c3ccc(NC4=NC5C(=CN4)N(C)C(=O)c4ccccc4N5C)c(F)c3)CC2)CC1
InChIInChI=1S/C30H37FN8O2/c1-35-14-16-38(17-15-35)21-10-12-39(13-11-21)28(40)20-8-9-24(23(31)18-20)33-30-32-19-26-27(34-30)36(2)25-7-5-4-6-22(25)29(41)37(26)3/h4-9,18-19,21,27H,10-17H2,1-3H3,(H2,32,33,34)
InChIKeySGVCYZXXMJMAFI-UHFFFAOYSA-N
MW560.68 g/mol
LogP2.44
Rot. Bonds3

About 2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethyl-3,11a-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one

2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethyl-3,11a-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 144728406) has the molecular formula C30H37FN8O2 and a molecular weight of 560.68 g/mol. Its IUPAC name is 2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethyl-3,11a-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethyl-3,11a-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID144728406
Molecular FormulaC30H37FN8O2
Molecular Weight560.68 g/mol
Exact Mass560.30
IUPAC Name2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethyl-3,11a-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCN1CCN(C2CCN(C(=O)c3ccc(NC4=NC5C(=CN4)N(C)C(=O)c4ccccc4N5C)c(F)c3)CC2)CC1
InChIInChI=1S/C30H37FN8O2/c1-35-14-16-38(17-15-35)21-10-12-39(13-11-21)28(40)20-8-9-24(23(31)18-20)33-30-32-19-26-27(34-30)36(2)25-7-5-4-6-22(25)29(41)37(26)3/h4-9,18-19,21,27H,10-17H2,1-3H3,(H2,32,33,34)
InChIKeySGVCYZXXMJMAFI-UHFFFAOYSA-N
XLogP2.44
TPSA86.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethyl-3,11a-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one with MolForge

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Related Compounds

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
CID 90431739
CID 90431739
2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46843770
(3-chlorophenyl)-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 3824852
[4-[(3,13-dimethyl-2,4,5,13,15,17-hexazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-16-yl)amino]-3-methoxyphenyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone
CID 155248527
13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
CID 90431734
(3-fluoro-4-piperazin-1-ylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 59295895
(3-chlorophenyl)-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid
CID 17369257
2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8,9-dimethyl-5H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 118684126
1-methyl-6-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]quinolin-2-one
CID 50840864
1-(2-methyl-1,3-dioxoisoindole-5-carbonyl)piperidine-4-carboxylic acid
CID 45427138
(4-cyclopropylpiperazin-1-yl)-naphthalen-2-ylmethanone
CID 35280934

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethyl-3,11a-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethyl-3,11a-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 144728406) is 2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethyl-3,11a-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethyl-3,11a-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethyl-3,11a-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one is CN1CCN(C2CCN(C(=O)c3ccc(NC4=NC5C(=CN4)N(C)C(=O)c4ccccc4N5C)c(F)c3)CC2)CC1.
What is the InChIKey of 2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethyl-3,11a-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is SGVCYZXXMJMAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN8O2/c1-35-14-16-38(17-15-35)21-10-12-39(13-11-21)28(40)20-8-9-24(23(31)18-20)33-30-32-19-26-27(34-30)36(2)25-7-5-4-6-22(25)29(41)37(26)3/h4-9,18-19,21,27H,10-17H2,1-3H3,(H2,32,33,34).
What are the key properties of 2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethyl-3,11a-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one?
2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethyl-3,11a-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 560.68 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethyl-3,11a-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 144728406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).