3-(2,4-difluorocyclohexa-1,3-dien-1-yl)-N-[(2S)-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide

C23H33F2N5O2 — CID 71047741

IUPAC3-(2,4-difluorocyclohexa-1,3-dien-1-yl)-N-[(2S)-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
SMILESCNC(=O)[C@H](CC(C)(C)C)NC(=O)c1nc(C2=C(F)C=C(F)CC2)n2c1CN(C)CCC2
InChIInChI=1S/C23H33F2N5O2/c1-23(2,3)12-17(21(31)26-4)27-22(32)19-18-13-29(5)9-6-10-30(18)20(28-19)15-8-7-14(24)11-16(15)25/h11,17H,6-10,12-13H2,1-5H3,(H,26,31)(H,27,32)/t17-/m0/s1
InChIKeyWTMZUYNZTXIFDB-KRWDZBQOSA-N
MW449.55 g/mol
LogP3.33
Rot. Bonds5

About 3-(2,4-difluorocyclohexa-1,3-dien-1-yl)-N-[(2S)-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide

3-(2,4-difluorocyclohexa-1,3-dien-1-yl)-N-[(2S)-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide (PubChem CID 71047741) has the molecular formula C23H33F2N5O2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 3-(2,4-difluorocyclohexa-1,3-dien-1-yl)-N-[(2S)-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide.

Molecular Properties

Compound Name3-(2,4-difluorocyclohexa-1,3-dien-1-yl)-N-[(2S)-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
PubChem CID71047741
Molecular FormulaC23H33F2N5O2
Molecular Weight449.55 g/mol
Exact Mass449.26
IUPAC Name3-(2,4-difluorocyclohexa-1,3-dien-1-yl)-N-[(2S)-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
SMILESCNC(=O)[C@H](CC(C)(C)C)NC(=O)c1nc(C2=C(F)C=C(F)CC2)n2c1CN(C)CCC2
InChIInChI=1S/C23H33F2N5O2/c1-23(2,3)12-17(21(31)26-4)27-22(32)19-18-13-29(5)9-6-10-30(18)20(28-19)15-8-7-14(24)11-16(15)25/h11,17H,6-10,12-13H2,1-5H3,(H,26,31)(H,27,32)/t17-/m0/s1
InChIKeyWTMZUYNZTXIFDB-KRWDZBQOSA-N
XLogP3.33
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorocyclohexa-1,3-dien-1-yl)-N-[(2S)-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The IUPAC name of 3-(2,4-difluorocyclohexa-1,3-dien-1-yl)-N-[(2S)-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide (CID 71047741) is 3-(2,4-difluorocyclohexa-1,3-dien-1-yl)-N-[(2S)-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide.
What is the SMILES notation for 3-(2,4-difluorocyclohexa-1,3-dien-1-yl)-N-[(2S)-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The canonical SMILES for 3-(2,4-difluorocyclohexa-1,3-dien-1-yl)-N-[(2S)-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide is CNC(=O)[C@H](CC(C)(C)C)NC(=O)c1nc(C2=C(F)C=C(F)CC2)n2c1CN(C)CCC2.
What is the InChIKey of 3-(2,4-difluorocyclohexa-1,3-dien-1-yl)-N-[(2S)-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The InChIKey is WTMZUYNZTXIFDB-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H33F2N5O2/c1-23(2,3)12-17(21(31)26-4)27-22(32)19-18-13-29(5)9-6-10-30(18)20(28-19)15-8-7-14(24)11-16(15)25/h11,17H,6-10,12-13H2,1-5H3,(H,26,31)(H,27,32)/t17-/m0/s1.
What are the key properties of 3-(2,4-difluorocyclohexa-1,3-dien-1-yl)-N-[(2S)-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
3-(2,4-difluorocyclohexa-1,3-dien-1-yl)-N-[(2S)-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide has a molecular weight of 449.55 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorocyclohexa-1,3-dien-1-yl)-N-[(2S)-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide is sourced from PubChem (CID 71047741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).