[4-methyl-7-(4-methylpiperazin-1-yl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]-phosphanylmethanone

C27H37N6OP — CID 126706469

IUPAC[4-methyl-7-(4-methylpiperazin-1-yl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]-phosphanylmethanone
SMILESCC1Cc2cc(N3CCN(C)CC3)ccc2C(c2ccc(N3CCN(C)CC3)cc2)=NN1C(=O)P
InChIInChI=1S/C27H37N6OP/c1-20-18-22-19-24(32-16-12-30(3)13-17-32)8-9-25(22)26(28-33(20)27(34)35)21-4-6-23(7-5-21)31-14-10-29(2)11-15-31/h4-9,19-20H,10-18,35H2,1-3H3
InChIKeyCITMEMVAKOTBJH-UHFFFAOYSA-N
MW492.61 g/mol
LogP3.18
Rot. Bonds3

About [4-methyl-7-(4-methylpiperazin-1-yl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]-phosphanylmethanone

[4-methyl-7-(4-methylpiperazin-1-yl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]-phosphanylmethanone (PubChem CID 126706469) has the molecular formula C27H37N6OP and a molecular weight of 492.61 g/mol. Its IUPAC name is [4-methyl-7-(4-methylpiperazin-1-yl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]-phosphanylmethanone.

Molecular Properties

Compound Name[4-methyl-7-(4-methylpiperazin-1-yl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]-phosphanylmethanone
PubChem CID126706469
Molecular FormulaC27H37N6OP
Molecular Weight492.61 g/mol
Exact Mass492.28
IUPAC Name[4-methyl-7-(4-methylpiperazin-1-yl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]-phosphanylmethanone
SMILESCC1Cc2cc(N3CCN(C)CC3)ccc2C(c2ccc(N3CCN(C)CC3)cc2)=NN1C(=O)P
InChIInChI=1S/C27H37N6OP/c1-20-18-22-19-24(32-16-12-30(3)13-17-32)8-9-25(22)26(28-33(20)27(34)35)21-4-6-23(7-5-21)31-14-10-29(2)11-15-31/h4-9,19-20H,10-18,35H2,1-3H3
InChIKeyCITMEMVAKOTBJH-UHFFFAOYSA-N
XLogP3.18
TPSA45.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-7,8-dimethoxy-4-methyl-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid
CID 126685914
7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 123888539
N,4-dimethyl-7-(4-methylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 90040785
(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[4-(methylcarbamoyl)piperidin-1-yl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118237418
1-[4-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 123797038
ethyl 1-(4-aminophenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxylate
CID 18975192
7,8-dimethoxy-N,2-dimethyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-dihydro-3-benzazepine-3-carboxamide
CID 130366604
2,7-bis(4-methylpiperazin-1-yl)fluoren-9-one
CID 57403295
6-bromo-1-(4-chlorophenyl)-7-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide;8-chloro-1-(4-chlorophenyl)-N,4-dimethyl-6-(4-methylpiperazin-1-yl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118310140
1-[(4R)-4-ethyl-7,8-dimethoxy-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]propan-1-one
CID 161316640
N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]-2-methoxyacetamide
CID 3072686
2-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine
CID 70794404

Frequently Asked Questions

What is the IUPAC name of [4-methyl-7-(4-methylpiperazin-1-yl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]-phosphanylmethanone?
The IUPAC name of [4-methyl-7-(4-methylpiperazin-1-yl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]-phosphanylmethanone (CID 126706469) is [4-methyl-7-(4-methylpiperazin-1-yl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]-phosphanylmethanone.
What is the SMILES notation for [4-methyl-7-(4-methylpiperazin-1-yl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]-phosphanylmethanone?
The canonical SMILES for [4-methyl-7-(4-methylpiperazin-1-yl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]-phosphanylmethanone is CC1Cc2cc(N3CCN(C)CC3)ccc2C(c2ccc(N3CCN(C)CC3)cc2)=NN1C(=O)P.
What is the InChIKey of [4-methyl-7-(4-methylpiperazin-1-yl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]-phosphanylmethanone?
The InChIKey is CITMEMVAKOTBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N6OP/c1-20-18-22-19-24(32-16-12-30(3)13-17-32)8-9-25(22)26(28-33(20)27(34)35)21-4-6-23(7-5-21)31-14-10-29(2)11-15-31/h4-9,19-20H,10-18,35H2,1-3H3.
What are the key properties of [4-methyl-7-(4-methylpiperazin-1-yl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]-phosphanylmethanone?
[4-methyl-7-(4-methylpiperazin-1-yl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]-phosphanylmethanone has a molecular weight of 492.61 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-7-(4-methylpiperazin-1-yl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]-phosphanylmethanone is sourced from PubChem (CID 126706469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).