3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,6-dimethylpyridin-2-one

C20H31N3O2 — CID 56872577

IUPAC3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,6-dimethylpyridin-2-one
SMILESCc1ccc(C(=O)N2CCCN(CC3CC3)C(C(C)C)C2)c(=O)n1C
InChIInChI=1S/C20H31N3O2/c1-14(2)18-13-23(11-5-10-22(18)12-16-7-8-16)20(25)17-9-6-15(3)21(4)19(17)24/h6,9,14,16,18H,5,7-8,10-13H2,1-4H3
InChIKeyGFZPCCBZEBNLGZ-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.28
Rot. Bonds4

About 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,6-dimethylpyridin-2-one

3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,6-dimethylpyridin-2-one (PubChem CID 56872577) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,6-dimethylpyridin-2-one.

Molecular Properties

Compound Name3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,6-dimethylpyridin-2-one
PubChem CID56872577
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,6-dimethylpyridin-2-one
SMILESCc1ccc(C(=O)N2CCCN(CC3CC3)C(C(C)C)C2)c(=O)n1C
InChIInChI=1S/C20H31N3O2/c1-14(2)18-13-23(11-5-10-22(18)12-16-7-8-16)20(25)17-9-6-15(3)21(4)19(17)24/h6,9,14,16,18H,5,7-8,10-13H2,1-4H3
InChIKeyGFZPCCBZEBNLGZ-UHFFFAOYSA-N
XLogP2.28
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,6-dimethylpyridin-2-one?
The IUPAC name of 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,6-dimethylpyridin-2-one (CID 56872577) is 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,6-dimethylpyridin-2-one.
What is the SMILES notation for 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,6-dimethylpyridin-2-one?
The canonical SMILES for 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,6-dimethylpyridin-2-one is Cc1ccc(C(=O)N2CCCN(CC3CC3)C(C(C)C)C2)c(=O)n1C.
What is the InChIKey of 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,6-dimethylpyridin-2-one?
The InChIKey is GFZPCCBZEBNLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-14(2)18-13-23(11-5-10-22(18)12-16-7-8-16)20(25)17-9-6-15(3)21(4)19(17)24/h6,9,14,16,18H,5,7-8,10-13H2,1-4H3.
What are the key properties of 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,6-dimethylpyridin-2-one?
3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,6-dimethylpyridin-2-one has a molecular weight of 345.49 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,6-dimethylpyridin-2-one is sourced from PubChem (CID 56872577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).