8-chloro-7-[methyl(propan-2-yl)amino]-4-[3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one

C26H32ClN7O — CID 18613370

IUPAC8-chloro-7-[methyl(propan-2-yl)amino]-4-[3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCC(C)CNCc1cnnn1-c1cccc(C2=Nc3cc(N(C)C(C)C)c(Cl)cc3NC(=O)C2)c1
InChIInChI=1S/C26H32ClN7O/c1-16(2)13-28-14-20-15-29-32-34(20)19-8-6-7-18(9-19)22-12-26(35)31-23-10-21(27)25(11-24(23)30-22)33(5)17(3)4/h6-11,15-17,28H,12-14H2,1-5H3,(H,31,35)
InChIKeyFAPPMMYIBQTHPI-UHFFFAOYSA-N
MW494.04 g/mol
LogP4.97
Rot. Bonds8

About 8-chloro-7-[methyl(propan-2-yl)amino]-4-[3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one

8-chloro-7-[methyl(propan-2-yl)amino]-4-[3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 18613370) has the molecular formula C26H32ClN7O and a molecular weight of 494.04 g/mol. Its IUPAC name is 8-chloro-7-[methyl(propan-2-yl)amino]-4-[3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name8-chloro-7-[methyl(propan-2-yl)amino]-4-[3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID18613370
Molecular FormulaC26H32ClN7O
Molecular Weight494.04 g/mol
Exact Mass493.24
IUPAC Name8-chloro-7-[methyl(propan-2-yl)amino]-4-[3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCC(C)CNCc1cnnn1-c1cccc(C2=Nc3cc(N(C)C(C)C)c(Cl)cc3NC(=O)C2)c1
InChIInChI=1S/C26H32ClN7O/c1-16(2)13-28-14-20-15-29-32-34(20)19-8-6-7-18(9-19)22-12-26(35)31-23-10-21(27)25(11-24(23)30-22)33(5)17(3)4/h6-11,15-17,28H,12-14H2,1-5H3,(H,31,35)
InChIKeyFAPPMMYIBQTHPI-UHFFFAOYSA-N
XLogP4.97
TPSA87.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.04
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

8-chloro-7-(dimethylamino)-4-[3-[5-(pyrrolidin-1-ylmethyl)triazol-1-yl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
CID 18613468
N-[[3-(3-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451095
8-chloro-4-[3-[5-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-7-[methyl(propyl)amino]-1,3-dihydro-1,5-benzodiazepin-2-one
CID 18613152
N-[[3-(2,6-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451689
8-chloro-7-methyl-4-(3-pyridazin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317570
7-(dimethylamino)-4-[3-(1,2,4-triazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 18613438
N-[[3-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107581582
4-[8-chloro-7-(dimethylamino)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile
CID 18613374
N-[[3-(3-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451294
7-chloro-4-[3-[5-[(cyclopropylamino)methyl]-1,2,4-triazol-1-yl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 18548877
8-chloro-4-[3-(2-ethyl-4-pyridinyl)phenyl]-7-methyl-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317526
4-[3-[7-(2-methylpropylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide
CID 25052323

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-[methyl(propan-2-yl)amino]-4-[3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 8-chloro-7-[methyl(propan-2-yl)amino]-4-[3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one (CID 18613370) is 8-chloro-7-[methyl(propan-2-yl)amino]-4-[3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 8-chloro-7-[methyl(propan-2-yl)amino]-4-[3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 8-chloro-7-[methyl(propan-2-yl)amino]-4-[3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one is CC(C)CNCc1cnnn1-c1cccc(C2=Nc3cc(N(C)C(C)C)c(Cl)cc3NC(=O)C2)c1.
What is the InChIKey of 8-chloro-7-[methyl(propan-2-yl)amino]-4-[3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is FAPPMMYIBQTHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN7O/c1-16(2)13-28-14-20-15-29-32-34(20)19-8-6-7-18(9-19)22-12-26(35)31-23-10-21(27)25(11-24(23)30-22)33(5)17(3)4/h6-11,15-17,28H,12-14H2,1-5H3,(H,31,35).
What are the key properties of 8-chloro-7-[methyl(propan-2-yl)amino]-4-[3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
8-chloro-7-[methyl(propan-2-yl)amino]-4-[3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 494.04 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-[methyl(propan-2-yl)amino]-4-[3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 18613370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).