1-[3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]-6-methylpyridin-2-one

C21H33N3O2 — CID 56877534

IUPAC1-[3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]-6-methylpyridin-2-one
SMILESCc1cccc(=O)n1CCC(=O)N1CCCN(CC2CC2)C(C(C)C)C1
InChIInChI=1S/C21H33N3O2/c1-16(2)19-15-23(12-5-11-22(19)14-18-8-9-18)20(25)10-13-24-17(3)6-4-7-21(24)26/h4,6-7,16,18-19H,5,8-15H2,1-3H3
InChIKeyLYHKCNNDYFNKMA-UHFFFAOYSA-N
MW359.51 g/mol
LogP2.52
Rot. Bonds6

About 1-[3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]-6-methylpyridin-2-one

1-[3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]-6-methylpyridin-2-one (PubChem CID 56877534) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-[3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-[3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]-6-methylpyridin-2-one
PubChem CID56877534
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name1-[3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]-6-methylpyridin-2-one
SMILESCc1cccc(=O)n1CCC(=O)N1CCCN(CC2CC2)C(C(C)C)C1
InChIInChI=1S/C21H33N3O2/c1-16(2)19-15-23(12-5-11-22(19)14-18-8-9-18)20(25)10-13-24-17(3)6-4-7-21(24)26/h4,6-7,16,18-19H,5,8-15H2,1-3H3
InChIKeyLYHKCNNDYFNKMA-UHFFFAOYSA-N
XLogP2.52
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]-6-methylpyridin-2-one?
The IUPAC name of 1-[3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]-6-methylpyridin-2-one (CID 56877534) is 1-[3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]-6-methylpyridin-2-one.
What is the SMILES notation for 1-[3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]-6-methylpyridin-2-one?
The canonical SMILES for 1-[3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]-6-methylpyridin-2-one is Cc1cccc(=O)n1CCC(=O)N1CCCN(CC2CC2)C(C(C)C)C1.
What is the InChIKey of 1-[3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]-6-methylpyridin-2-one?
The InChIKey is LYHKCNNDYFNKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-16(2)19-15-23(12-5-11-22(19)14-18-8-9-18)20(25)10-13-24-17(3)6-4-7-21(24)26/h4,6-7,16,18-19H,5,8-15H2,1-3H3.
What are the key properties of 1-[3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]-6-methylpyridin-2-one?
1-[3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]-6-methylpyridin-2-one has a molecular weight of 359.51 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]-6-methylpyridin-2-one is sourced from PubChem (CID 56877534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).