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

C20H31N3O2 — CID 56877982

IUPAC3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C)c(C(=O)N2CCCN(CC3CC3)C(C(C)C)C2)c(=O)[nH]1
InChIInChI=1S/C20H31N3O2/c1-13(2)17-12-23(9-5-8-22(17)11-16-6-7-16)20(25)18-14(3)10-15(4)21-19(18)24/h10,13,16-17H,5-9,11-12H2,1-4H3,(H,21,24)
InChIKeyAVULNAQWGOTTFA-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.57
Rot. Bonds4

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

3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 56877982) 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]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
PubChem CID56877982
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C)c(C(=O)N2CCCN(CC3CC3)C(C(C)C)C2)c(=O)[nH]1
InChIInChI=1S/C20H31N3O2/c1-13(2)17-12-23(9-5-8-22(17)11-16-6-7-16)20(25)18-14(3)10-15(4)21-19(18)24/h10,13,16-17H,5-9,11-12H2,1-4H3,(H,21,24)
InChIKeyAVULNAQWGOTTFA-UHFFFAOYSA-N
XLogP2.57
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]-4,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one (CID 56877982) is 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one is Cc1cc(C)c(C(=O)N2CCCN(CC3CC3)C(C(C)C)C2)c(=O)[nH]1.
What is the InChIKey of 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one?
The InChIKey is AVULNAQWGOTTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-13(2)17-12-23(9-5-8-22(17)11-16-6-7-16)20(25)18-14(3)10-15(4)21-19(18)24/h10,13,16-17H,5-9,11-12H2,1-4H3,(H,21,24).
What are the key properties of 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one?
3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 345.49 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 56877982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).