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

C20H31N3O2 — CID 56881222

IUPAC4-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1-ethylpyridin-2-one
SMILESCCn1ccc(C(=O)N2CCCN(CC3CC3)C(C(C)C)C2)cc1=O
InChIInChI=1S/C20H31N3O2/c1-4-21-11-8-17(12-19(21)24)20(25)23-10-5-9-22(13-16-6-7-16)18(14-23)15(2)3/h8,11-12,15-16,18H,4-7,9-10,13-14H2,1-3H3
InChIKeyJWTLBPUGVHFPOG-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.45
Rot. Bonds5

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

4-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1-ethylpyridin-2-one (PubChem CID 56881222) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 4-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1-ethylpyridin-2-one.

Molecular Properties

Compound Name4-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1-ethylpyridin-2-one
PubChem CID56881222
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name4-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1-ethylpyridin-2-one
SMILESCCn1ccc(C(=O)N2CCCN(CC3CC3)C(C(C)C)C2)cc1=O
InChIInChI=1S/C20H31N3O2/c1-4-21-11-8-17(12-19(21)24)20(25)23-10-5-9-22(13-16-6-7-16)18(14-23)15(2)3/h8,11-12,15-16,18H,4-7,9-10,13-14H2,1-3H3
InChIKeyJWTLBPUGVHFPOG-UHFFFAOYSA-N
XLogP2.45
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1-ethylpyridin-2-one?
The IUPAC name of 4-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1-ethylpyridin-2-one (CID 56881222) is 4-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1-ethylpyridin-2-one.
What is the SMILES notation for 4-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1-ethylpyridin-2-one?
The canonical SMILES for 4-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1-ethylpyridin-2-one is CCn1ccc(C(=O)N2CCCN(CC3CC3)C(C(C)C)C2)cc1=O.
What is the InChIKey of 4-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1-ethylpyridin-2-one?
The InChIKey is JWTLBPUGVHFPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-4-21-11-8-17(12-19(21)24)20(25)23-10-5-9-22(13-16-6-7-16)18(14-23)15(2)3/h8,11-12,15-16,18H,4-7,9-10,13-14H2,1-3H3.
What are the key properties of 4-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1-ethylpyridin-2-one?
4-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1-ethylpyridin-2-one has a molecular weight of 345.49 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1-ethylpyridin-2-one is sourced from PubChem (CID 56881222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).