7,7-dimethyl-2-[(2R)-2-pyrrolidin-1-ylpropyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one

C16H26N4O — CID 95132023

IUPAC7,7-dimethyl-2-[(2R)-2-pyrrolidin-1-ylpropyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESC[C@H](Cc1nc2c([nH]1)CC(C)(C)CNC2=O)N1CCCC1
InChIInChI=1S/C16H26N4O/c1-11(20-6-4-5-7-20)8-13-18-12-9-16(2,3)10-17-15(21)14(12)19-13/h11H,4-10H2,1-3H3,(H,17,21)(H,18,19)/t11-/m1/s1
InChIKeyTXTHDBKKUWTCPS-LLVKDONJSA-N
MW290.41 g/mol
LogP1.75
Rot. Bonds3

About 7,7-dimethyl-2-[(2R)-2-pyrrolidin-1-ylpropyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one

7,7-dimethyl-2-[(2R)-2-pyrrolidin-1-ylpropyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (PubChem CID 95132023) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 7,7-dimethyl-2-[(2R)-2-pyrrolidin-1-ylpropyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name7,7-dimethyl-2-[(2R)-2-pyrrolidin-1-ylpropyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
PubChem CID95132023
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name7,7-dimethyl-2-[(2R)-2-pyrrolidin-1-ylpropyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESC[C@H](Cc1nc2c([nH]1)CC(C)(C)CNC2=O)N1CCCC1
InChIInChI=1S/C16H26N4O/c1-11(20-6-4-5-7-20)8-13-18-12-9-16(2,3)10-17-15(21)14(12)19-13/h11H,4-10H2,1-3H3,(H,17,21)(H,18,19)/t11-/m1/s1
InChIKeyTXTHDBKKUWTCPS-LLVKDONJSA-N
XLogP1.75
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7,7-dimethyl-2-(2-pyridin-4-ylethyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
CID 56756717
7,7-dimethyl-2-(oxan-2-ylmethyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
CID 50958650
N-cyclohexyl-2-(7,7-dimethyl-4-oxo-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-2-yl)acetamide
CID 50962662
2-[2-(5-cyclopropylpyrazol-1-yl)ethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
CID 50955763
7,7-dimethyl-2-[2-(N-methylanilino)ethyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
CID 50973954
7,7-dimethyl-2-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
CID 72843319
7,7-dimethyl-2-[(2R)-oxan-2-yl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
CID 97193570
2-[(3R)-1,1-dioxothiolan-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
CID 95136368
2,7,7-trimethyl-6,8-dihydro-5H-[1,3]oxazolo[4,5-c]azepin-4-one
CID 10655430
2-[[(2R)-1-(2-methylpropyl)piperidin-2-yl]methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
CID 97210688
2-[(1R)-2-(4-chloro-3-methylphenoxy)-1-hydroxyethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
CID 97280638
2-ethyl-1,5,6,7-tetrahydroimidazo[4,5-c]pyridin-4-one
CID 139516327

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-[(2R)-2-pyrrolidin-1-ylpropyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The IUPAC name of 7,7-dimethyl-2-[(2R)-2-pyrrolidin-1-ylpropyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (CID 95132023) is 7,7-dimethyl-2-[(2R)-2-pyrrolidin-1-ylpropyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 7,7-dimethyl-2-[(2R)-2-pyrrolidin-1-ylpropyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The canonical SMILES for 7,7-dimethyl-2-[(2R)-2-pyrrolidin-1-ylpropyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is C[C@H](Cc1nc2c([nH]1)CC(C)(C)CNC2=O)N1CCCC1.
What is the InChIKey of 7,7-dimethyl-2-[(2R)-2-pyrrolidin-1-ylpropyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The InChIKey is TXTHDBKKUWTCPS-LLVKDONJSA-N. The full InChI is InChI=1S/C16H26N4O/c1-11(20-6-4-5-7-20)8-13-18-12-9-16(2,3)10-17-15(21)14(12)19-13/h11H,4-10H2,1-3H3,(H,17,21)(H,18,19)/t11-/m1/s1.
What are the key properties of 7,7-dimethyl-2-[(2R)-2-pyrrolidin-1-ylpropyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
7,7-dimethyl-2-[(2R)-2-pyrrolidin-1-ylpropyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one has a molecular weight of 290.41 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-[(2R)-2-pyrrolidin-1-ylpropyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 95132023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).