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

C21H27F2N5O2 — CID 71047707

IUPAC3-(3,6-difluorocyclohexa-1,3-dien-1-yl)-N-[(3S)-1,5-dimethyl-2-oxopyrrolidin-3-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
SMILESCC1C[C@H](NC(=O)c2nc(C3=CC(F)=CCC3F)n3c2CN(C)CCC3)C(=O)N1C
InChIInChI=1S/C21H27F2N5O2/c1-12-9-16(21(30)27(12)3)24-20(29)18-17-11-26(2)7-4-8-28(17)19(25-18)14-10-13(22)5-6-15(14)23/h5,10,12,15-16H,4,6-9,11H2,1-3H3,(H,24,29)/t12?,15?,16-/m0/s1
InChIKeyMBTNBNRWKUOSNT-MOQPWLNLSA-N
MW419.48 g/mol
LogP2.05
Rot. Bonds3

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

3-(3,6-difluorocyclohexa-1,3-dien-1-yl)-N-[(3S)-1,5-dimethyl-2-oxopyrrolidin-3-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide (PubChem CID 71047707) has the molecular formula C21H27F2N5O2 and a molecular weight of 419.48 g/mol. Its IUPAC name is 3-(3,6-difluorocyclohexa-1,3-dien-1-yl)-N-[(3S)-1,5-dimethyl-2-oxopyrrolidin-3-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide.

Molecular Properties

Compound Name3-(3,6-difluorocyclohexa-1,3-dien-1-yl)-N-[(3S)-1,5-dimethyl-2-oxopyrrolidin-3-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
PubChem CID71047707
Molecular FormulaC21H27F2N5O2
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Name3-(3,6-difluorocyclohexa-1,3-dien-1-yl)-N-[(3S)-1,5-dimethyl-2-oxopyrrolidin-3-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
SMILESCC1C[C@H](NC(=O)c2nc(C3=CC(F)=CCC3F)n3c2CN(C)CCC3)C(=O)N1C
InChIInChI=1S/C21H27F2N5O2/c1-12-9-16(21(30)27(12)3)24-20(29)18-17-11-26(2)7-4-8-28(17)19(25-18)14-10-13(22)5-6-15(14)23/h5,10,12,15-16H,4,6-9,11H2,1-3H3,(H,24,29)/t12?,15?,16-/m0/s1
InChIKeyMBTNBNRWKUOSNT-MOQPWLNLSA-N
XLogP2.05
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(3,6-difluorocyclohexa-1,3-dien-1-yl)-N-[(3S)-1,5-dimethyl-2-oxopyrrolidin-3-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 3-(3,6-difluorocyclohexa-1,3-dien-1-yl)-N-[(3S)-1,5-dimethyl-2-oxopyrrolidin-3-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The IUPAC name of 3-(3,6-difluorocyclohexa-1,3-dien-1-yl)-N-[(3S)-1,5-dimethyl-2-oxopyrrolidin-3-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide (CID 71047707) is 3-(3,6-difluorocyclohexa-1,3-dien-1-yl)-N-[(3S)-1,5-dimethyl-2-oxopyrrolidin-3-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide.
What is the SMILES notation for 3-(3,6-difluorocyclohexa-1,3-dien-1-yl)-N-[(3S)-1,5-dimethyl-2-oxopyrrolidin-3-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The canonical SMILES for 3-(3,6-difluorocyclohexa-1,3-dien-1-yl)-N-[(3S)-1,5-dimethyl-2-oxopyrrolidin-3-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide is CC1C[C@H](NC(=O)c2nc(C3=CC(F)=CCC3F)n3c2CN(C)CCC3)C(=O)N1C.
What is the InChIKey of 3-(3,6-difluorocyclohexa-1,3-dien-1-yl)-N-[(3S)-1,5-dimethyl-2-oxopyrrolidin-3-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The InChIKey is MBTNBNRWKUOSNT-MOQPWLNLSA-N. The full InChI is InChI=1S/C21H27F2N5O2/c1-12-9-16(21(30)27(12)3)24-20(29)18-17-11-26(2)7-4-8-28(17)19(25-18)14-10-13(22)5-6-15(14)23/h5,10,12,15-16H,4,6-9,11H2,1-3H3,(H,24,29)/t12?,15?,16-/m0/s1.
What are the key properties of 3-(3,6-difluorocyclohexa-1,3-dien-1-yl)-N-[(3S)-1,5-dimethyl-2-oxopyrrolidin-3-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
3-(3,6-difluorocyclohexa-1,3-dien-1-yl)-N-[(3S)-1,5-dimethyl-2-oxopyrrolidin-3-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide has a molecular weight of 419.48 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-difluorocyclohexa-1,3-dien-1-yl)-N-[(3S)-1,5-dimethyl-2-oxopyrrolidin-3-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide is sourced from PubChem (CID 71047707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).