5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyridin-4-one

C19H29N3O2 — CID 56864068

IUPAC5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyridin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCCN(CC3CC3)C(C(C)C)C2)c[nH]1
InChIInChI=1S/C19H29N3O2/c1-13(2)17-12-22(8-4-7-21(17)11-15-5-6-15)19(24)16-10-20-14(3)9-18(16)23/h9-10,13,15,17H,4-8,11-12H2,1-3H3,(H,20,23)
InChIKeyRUIUSBPUVSLUIG-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.27
Rot. Bonds4

About 5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyridin-4-one

5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyridin-4-one (PubChem CID 56864068) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyridin-4-one.

Molecular Properties

Compound Name5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyridin-4-one
PubChem CID56864068
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyridin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCCN(CC3CC3)C(C(C)C)C2)c[nH]1
InChIInChI=1S/C19H29N3O2/c1-13(2)17-12-22(8-4-7-21(17)11-15-5-6-15)19(24)16-10-20-14(3)9-18(16)23/h9-10,13,15,17H,4-8,11-12H2,1-3H3,(H,20,23)
InChIKeyRUIUSBPUVSLUIG-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 5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyridin-4-one?
The IUPAC name of 5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyridin-4-one (CID 56864068) is 5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyridin-4-one.
What is the SMILES notation for 5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyridin-4-one?
The canonical SMILES for 5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyridin-4-one is Cc1cc(=O)c(C(=O)N2CCCN(CC3CC3)C(C(C)C)C2)c[nH]1.
What is the InChIKey of 5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyridin-4-one?
The InChIKey is RUIUSBPUVSLUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-13(2)17-12-22(8-4-7-21(17)11-15-5-6-15)19(24)16-10-20-14(3)9-18(16)23/h9-10,13,15,17H,4-8,11-12H2,1-3H3,(H,20,23).
What are the key properties of 5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyridin-4-one?
5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyridin-4-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 5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyridin-4-one is sourced from PubChem (CID 56864068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).