3-(5-chloro-2-fluorophenyl)-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide

C25H35ClFN5O3 — CID 68918493

IUPAC3-(5-chloro-2-fluorophenyl)-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
SMILESCN1CCCn2c(-c3cc(Cl)ccc3F)nc(C(=O)NC(C(=O)NC(C)(C)CO)C(C)(C)C)c2C1
InChIInChI=1S/C25H35ClFN5O3/c1-24(2,3)20(23(35)30-25(4,5)14-33)29-22(34)19-18-13-31(6)10-7-11-32(18)21(28-19)16-12-15(26)8-9-17(16)27/h8-9,12,20,33H,7,10-11,13-14H2,1-6H3,(H,29,34)(H,30,35)
InChIKeyKBJGBSMXDPGARC-UHFFFAOYSA-N
MW508.04 g/mol
LogP3.21
Rot. Bonds6

About 3-(5-chloro-2-fluorophenyl)-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide

3-(5-chloro-2-fluorophenyl)-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide (PubChem CID 68918493) has the molecular formula C25H35ClFN5O3 and a molecular weight of 508.04 g/mol. Its IUPAC name is 3-(5-chloro-2-fluorophenyl)-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide.

Molecular Properties

Compound Name3-(5-chloro-2-fluorophenyl)-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
PubChem CID68918493
Molecular FormulaC25H35ClFN5O3
Molecular Weight508.04 g/mol
Exact Mass507.24
IUPAC Name3-(5-chloro-2-fluorophenyl)-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
SMILESCN1CCCn2c(-c3cc(Cl)ccc3F)nc(C(=O)NC(C(=O)NC(C)(C)CO)C(C)(C)C)c2C1
InChIInChI=1S/C25H35ClFN5O3/c1-24(2,3)20(23(35)30-25(4,5)14-33)29-22(34)19-18-13-31(6)10-7-11-32(18)21(28-19)16-12-15(26)8-9-17(16)27/h8-9,12,20,33H,7,10-11,13-14H2,1-6H3,(H,29,34)(H,30,35)
InChIKeyKBJGBSMXDPGARC-UHFFFAOYSA-N
XLogP3.21
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.04
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-fluorophenyl)-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The IUPAC name of 3-(5-chloro-2-fluorophenyl)-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide (CID 68918493) is 3-(5-chloro-2-fluorophenyl)-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide.
What is the SMILES notation for 3-(5-chloro-2-fluorophenyl)-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The canonical SMILES for 3-(5-chloro-2-fluorophenyl)-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide is CN1CCCn2c(-c3cc(Cl)ccc3F)nc(C(=O)NC(C(=O)NC(C)(C)CO)C(C)(C)C)c2C1.
What is the InChIKey of 3-(5-chloro-2-fluorophenyl)-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The InChIKey is KBJGBSMXDPGARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClFN5O3/c1-24(2,3)20(23(35)30-25(4,5)14-33)29-22(34)19-18-13-31(6)10-7-11-32(18)21(28-19)16-12-15(26)8-9-17(16)27/h8-9,12,20,33H,7,10-11,13-14H2,1-6H3,(H,29,34)(H,30,35).
What are the key properties of 3-(5-chloro-2-fluorophenyl)-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
3-(5-chloro-2-fluorophenyl)-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide has a molecular weight of 508.04 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-fluorophenyl)-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide is sourced from PubChem (CID 68918493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).