(6S)-1-(cyclobutanecarbonyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide

C17H29N3O3 — CID 124993939

IUPAC(6S)-1-(cyclobutanecarbonyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)C2CCC2)CCN(C2CCOCC2)C1
InChIInChI=1S/C17H29N3O3/c1-18-16(21)14-11-19(15-5-9-23-10-6-15)7-8-20(12-14)17(22)13-3-2-4-13/h13-15H,2-12H2,1H3,(H,18,21)/t14-/m0/s1
InChIKeyQBIVOYDQPWRFQU-AWEZNQCLSA-N
MW323.44 g/mol
LogP0.47
Rot. Bonds3

About (6S)-1-(cyclobutanecarbonyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide

(6S)-1-(cyclobutanecarbonyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide (PubChem CID 124993939) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is (6S)-1-(cyclobutanecarbonyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6S)-1-(cyclobutanecarbonyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
PubChem CID124993939
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name(6S)-1-(cyclobutanecarbonyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)C2CCC2)CCN(C2CCOCC2)C1
InChIInChI=1S/C17H29N3O3/c1-18-16(21)14-11-19(15-5-9-23-10-6-15)7-8-20(12-14)17(22)13-3-2-4-13/h13-15H,2-12H2,1H3,(H,18,21)/t14-/m0/s1
InChIKeyQBIVOYDQPWRFQU-AWEZNQCLSA-N
XLogP0.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-(cyclobutanecarbonyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The IUPAC name of (6S)-1-(cyclobutanecarbonyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide (CID 124993939) is (6S)-1-(cyclobutanecarbonyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6S)-1-(cyclobutanecarbonyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6S)-1-(cyclobutanecarbonyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide is CNC(=O)[C@@H]1CN(C(=O)C2CCC2)CCN(C2CCOCC2)C1.
What is the InChIKey of (6S)-1-(cyclobutanecarbonyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The InChIKey is QBIVOYDQPWRFQU-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-18-16(21)14-11-19(15-5-9-23-10-6-15)7-8-20(12-14)17(22)13-3-2-4-13/h13-15H,2-12H2,1H3,(H,18,21)/t14-/m0/s1.
What are the key properties of (6S)-1-(cyclobutanecarbonyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
(6S)-1-(cyclobutanecarbonyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide has a molecular weight of 323.44 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(cyclobutanecarbonyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 124993939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).