(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine

C27H26N4O — CID 134309500

IUPAC(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine
SMILESCC1CC(C)(c2ccc3c(c2)C(c2ccccn2)=N[C@H](C)c2c(-c4ccco4)ncn2-3)C1
InChIInChI=1S/C27H26N4O/c1-17-14-27(3,15-17)19-9-10-22-20(13-19)24(21-7-4-5-11-28-21)30-18(2)26-25(29-16-31(22)26)23-8-6-12-32-23/h4-13,16-18H,14-15H2,1-3H3/t17?,18-,27?/m1/s1
InChIKeyVTLNUDPPQKVSLZ-VPJUXMJYSA-N
MW422.53 g/mol
LogP6.13
Rot. Bonds3

About (4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine

(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine (PubChem CID 134309500) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is (4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine
PubChem CID134309500
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC Name(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine
SMILESCC1CC(C)(c2ccc3c(c2)C(c2ccccn2)=N[C@H](C)c2c(-c4ccco4)ncn2-3)C1
InChIInChI=1S/C27H26N4O/c1-17-14-27(3,15-17)19-9-10-22-20(13-19)24(21-7-4-5-11-28-21)30-18(2)26-25(29-16-31(22)26)23-8-6-12-32-23/h4-13,16-18H,14-15H2,1-3H3/t17?,18-,27?/m1/s1
InChIKeyVTLNUDPPQKVSLZ-VPJUXMJYSA-N
XLogP6.13
TPSA56.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 4179181
CID 4179181
CID 9550690
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CID 9901100
CID 9901100
CID 9945542
CID 9945542
CID 10247814
CID 10247814
CID 11371348
CID 11371348
CID 21874613
CID 21874613
CID 54580415
CID 54580415
CID 57329786
CID 57329786
CID 57330008
CID 57330008
CID 67510362
CID 67510362
CID 808816
CID 808816

Frequently Asked Questions

What is the IUPAC name of (4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine?
The IUPAC name of (4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine (CID 134309500) is (4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for (4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for (4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine is CC1CC(C)(c2ccc3c(c2)C(c2ccccn2)=N[C@H](C)c2c(-c4ccco4)ncn2-3)C1.
What is the InChIKey of (4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine?
The InChIKey is VTLNUDPPQKVSLZ-VPJUXMJYSA-N. The full InChI is InChI=1S/C27H26N4O/c1-17-14-27(3,15-17)19-9-10-22-20(13-19)24(21-7-4-5-11-28-21)30-18(2)26-25(29-16-31(22)26)23-8-6-12-32-23/h4-13,16-18H,14-15H2,1-3H3/t17?,18-,27?/m1/s1.
What are the key properties of (4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine?
(4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine has a molecular weight of 422.53 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 134309500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).