(7S)-2-[3-(dimethylamino)propylamino]-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one

C34H40FN7O2 — CID 135407979

IUPAC(7S)-2-[3-(dimethylamino)propylamino]-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one
SMILESCC(C)[C@H]1C(=O)Nc2ccc(NCCCN(C)C)cc2-c2nc3cc(C(=O)N4CCN(c5ccc(F)cc5)CC4)ccc3n21
InChIInChI=1S/C34H40FN7O2/c1-22(2)31-33(43)38-28-12-9-25(36-14-5-15-39(3)4)21-27(28)32-37-29-20-23(6-13-30(29)42(31)32)34(44)41-18-16-40(17-19-41)26-10-7-24(35)8-11-26/h6-13,20-22,31,36H,5,14-19H2,1-4H3,(H,38,43)/t31-/m0/s1
InChIKeyGCOKGELLQPRJEF-HKBQPEDESA-N
MW597.74 g/mol
LogP5.32
Rot. Bonds8

About (7S)-2-[3-(dimethylamino)propylamino]-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one

(7S)-2-[3-(dimethylamino)propylamino]-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one (PubChem CID 135407979) has the molecular formula C34H40FN7O2 and a molecular weight of 597.74 g/mol. Its IUPAC name is (7S)-2-[3-(dimethylamino)propylamino]-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name(7S)-2-[3-(dimethylamino)propylamino]-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one
PubChem CID135407979
Molecular FormulaC34H40FN7O2
Molecular Weight597.74 g/mol
Exact Mass597.32
IUPAC Name(7S)-2-[3-(dimethylamino)propylamino]-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one
SMILESCC(C)[C@H]1C(=O)Nc2ccc(NCCCN(C)C)cc2-c2nc3cc(C(=O)N4CCN(c5ccc(F)cc5)CC4)ccc3n21
InChIInChI=1S/C34H40FN7O2/c1-22(2)31-33(43)38-28-12-9-25(36-14-5-15-39(3)4)21-27(28)32-37-29-20-23(6-13-30(29)42(31)32)34(44)41-18-16-40(17-19-41)26-10-7-24(35)8-11-26/h6-13,20-22,31,36H,5,14-19H2,1-4H3,(H,38,43)/t31-/m0/s1
InChIKeyGCOKGELLQPRJEF-HKBQPEDESA-N
XLogP5.32
TPSA85.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.74
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (7S)-2-[3-(dimethylamino)propylamino]-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[3-(dimethylamino)propylamino]-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one?
The IUPAC name of (7S)-2-[3-(dimethylamino)propylamino]-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one (CID 135407979) is (7S)-2-[3-(dimethylamino)propylamino]-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one.
What is the SMILES notation for (7S)-2-[3-(dimethylamino)propylamino]-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one?
The canonical SMILES for (7S)-2-[3-(dimethylamino)propylamino]-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one is CC(C)[C@H]1C(=O)Nc2ccc(NCCCN(C)C)cc2-c2nc3cc(C(=O)N4CCN(c5ccc(F)cc5)CC4)ccc3n21.
What is the InChIKey of (7S)-2-[3-(dimethylamino)propylamino]-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one?
The InChIKey is GCOKGELLQPRJEF-HKBQPEDESA-N. The full InChI is InChI=1S/C34H40FN7O2/c1-22(2)31-33(43)38-28-12-9-25(36-14-5-15-39(3)4)21-27(28)32-37-29-20-23(6-13-30(29)42(31)32)34(44)41-18-16-40(17-19-41)26-10-7-24(35)8-11-26/h6-13,20-22,31,36H,5,14-19H2,1-4H3,(H,38,43)/t31-/m0/s1.
What are the key properties of (7S)-2-[3-(dimethylamino)propylamino]-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one?
(7S)-2-[3-(dimethylamino)propylamino]-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one has a molecular weight of 597.74 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[3-(dimethylamino)propylamino]-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one is sourced from PubChem (CID 135407979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).