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

C19H29N3O2 — CID 56881031

IUPAC3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-6-methyl-1H-pyridin-2-one
SMILESCc1ccc(C(=O)N2CCCN(CC3CC3)C(C(C)C)C2)c(=O)[nH]1
InChIInChI=1S/C19H29N3O2/c1-13(2)17-12-22(10-4-9-21(17)11-15-6-7-15)19(24)16-8-5-14(3)20-18(16)23/h5,8,13,15,17H,4,6-7,9-12H2,1-3H3,(H,20,23)
InChIKeyYGQBNRDIYIBICP-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.27
Rot. Bonds4

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

3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-6-methyl-1H-pyridin-2-one (PubChem CID 56881031) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-6-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-6-methyl-1H-pyridin-2-one
PubChem CID56881031
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-6-methyl-1H-pyridin-2-one
SMILESCc1ccc(C(=O)N2CCCN(CC3CC3)C(C(C)C)C2)c(=O)[nH]1
InChIInChI=1S/C19H29N3O2/c1-13(2)17-12-22(10-4-9-21(17)11-15-6-7-15)19(24)16-8-5-14(3)20-18(16)23/h5,8,13,15,17H,4,6-7,9-12H2,1-3H3,(H,20,23)
InChIKeyYGQBNRDIYIBICP-UHFFFAOYSA-N
XLogP2.27
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.27
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]-6-methyl-1H-pyridin-2-one?
The IUPAC name of 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-6-methyl-1H-pyridin-2-one (CID 56881031) is 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-6-methyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-6-methyl-1H-pyridin-2-one?
The canonical SMILES for 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-6-methyl-1H-pyridin-2-one is Cc1ccc(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]-6-methyl-1H-pyridin-2-one?
The InChIKey is YGQBNRDIYIBICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-13(2)17-12-22(10-4-9-21(17)11-15-6-7-15)19(24)16-8-5-14(3)20-18(16)23/h5,8,13,15,17H,4,6-7,9-12H2,1-3H3,(H,20,23).
What are the key properties of 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-6-methyl-1H-pyridin-2-one?
3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-6-methyl-1H-pyridin-2-one has a molecular weight of 331.46 g/mol, XLogP of 2.27, 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]-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 56881031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).