7-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C15H18N2O3 — CID 96531363

IUPAC7-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESC[C@@H]1C[C@H](Nc2ccc3c(c2)CCCC(=O)N3)C(=O)O1
InChIInChI=1S/C15H18N2O3/c1-9-7-13(15(19)20-9)16-11-5-6-12-10(8-11)3-2-4-14(18)17-12/h5-6,8-9,13,16H,2-4,7H2,1H3,(H,17,18)/t9-,13+/m1/s1
InChIKeyGNTOXEVCBROESP-RNCFNFMXSA-N
MW274.32 g/mol
LogP2.08
Rot. Bonds2

About 7-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 96531363) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 7-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID96531363
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name7-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESC[C@@H]1C[C@H](Nc2ccc3c(c2)CCCC(=O)N3)C(=O)O1
InChIInChI=1S/C15H18N2O3/c1-9-7-13(15(19)20-9)16-11-5-6-12-10(8-11)3-2-4-14(18)17-12/h5-6,8-9,13,16H,2-4,7H2,1H3,(H,17,18)/t9-,13+/m1/s1
InChIKeyGNTOXEVCBROESP-RNCFNFMXSA-N
XLogP2.08
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one with MolForge

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Related Compounds

7-[[(3S)-1-cyclopropyl-2-oxopyrrolidin-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 99775329
(3R,5S)-3-(4-bromoanilino)-5-methyloxolan-2-one
CID 93233557
7-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 95980194
7-[(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 126779369
6-[(2,3-dimethylcyclohexyl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 64760457
6-[(3-aminocyclobutyl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 80560774
6-[(4,4-dimethylcycloheptyl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 65083527
2-[4-[[(3R,5S)-5-methyl-2-oxooxolan-3-yl]amino]phenyl]-N-propan-2-ylacetamide
CID 96531108
6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 43737988
ethane;6-(methylamino)-3,4-dihydro-1H-quinolin-2-one
CID 142404052
7-sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 43165333
N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 127279830

Frequently Asked Questions

What is the IUPAC name of 7-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 96531363) is 7-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is C[C@@H]1C[C@H](Nc2ccc3c(c2)CCCC(=O)N3)C(=O)O1.
What is the InChIKey of 7-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is GNTOXEVCBROESP-RNCFNFMXSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-9-7-13(15(19)20-9)16-11-5-6-12-10(8-11)3-2-4-14(18)17-12/h5-6,8-9,13,16H,2-4,7H2,1H3,(H,17,18)/t9-,13+/m1/s1.
What are the key properties of 7-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 274.32 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 96531363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).