N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide

C24H36FN5O2 — CID 71047700

IUPACN-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
SMILESCC1=CC(F)=C(c2nc(C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C)c3n2CCCN(C)C3)CC1
InChIInChI=1S/C24H36FN5O2/c1-15-9-10-16(17(25)13-15)21-26-19(18-14-29(7)11-8-12-30(18)21)22(31)27-20(24(2,3)4)23(32)28(5)6/h13,20H,8-12,14H2,1-7H3,(H,27,31)/t20-/m1/s1
InChIKeyXCOLAXVDXYSHHY-HXUWFJFHSA-N
MW445.58 g/mol
LogP3.37
Rot. Bonds4

About N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide

N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide (PubChem CID 71047700) has the molecular formula C24H36FN5O2 and a molecular weight of 445.58 g/mol. Its IUPAC name is N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
PubChem CID71047700
Molecular FormulaC24H36FN5O2
Molecular Weight445.58 g/mol
Exact Mass445.29
IUPAC NameN-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
SMILESCC1=CC(F)=C(c2nc(C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C)c3n2CCCN(C)C3)CC1
InChIInChI=1S/C24H36FN5O2/c1-15-9-10-16(17(25)13-15)21-26-19(18-14-29(7)11-8-12-30(18)21)22(31)27-20(24(2,3)4)23(32)28(5)6/h13,20H,8-12,14H2,1-7H3,(H,27,31)/t20-/m1/s1
InChIKeyXCOLAXVDXYSHHY-HXUWFJFHSA-N
XLogP3.37
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The IUPAC name of N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide (CID 71047700) is N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The canonical SMILES for N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide is CC1=CC(F)=C(c2nc(C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C)c3n2CCCN(C)C3)CC1.
What is the InChIKey of N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The InChIKey is XCOLAXVDXYSHHY-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H36FN5O2/c1-15-9-10-16(17(25)13-15)21-26-19(18-14-29(7)11-8-12-30(18)21)22(31)27-20(24(2,3)4)23(32)28(5)6/h13,20H,8-12,14H2,1-7H3,(H,27,31)/t20-/m1/s1.
What are the key properties of N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide has a molecular weight of 445.58 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide is sourced from PubChem (CID 71047700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).