(3S)-3,5-dimethyl-7-(1,4-oxazepan-4-yl)-2,3-dihydro-1,5-benzoxazepin-4-one

C16H22N2O3 — CID 158609676

IUPAC(3S)-3,5-dimethyl-7-(1,4-oxazepan-4-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESC[C@H]1COc2ccc(N3CCCOCC3)cc2N(C)C1=O
InChIInChI=1S/C16H22N2O3/c1-12-11-21-15-5-4-13(10-14(15)17(2)16(12)19)18-6-3-8-20-9-7-18/h4-5,10,12H,3,6-9,11H2,1-2H3/t12-/m0/s1
InChIKeyKLXVPQLNGJWRIM-LBPRGKRZSA-N
MW290.36 g/mol
LogP1.90
Rot. Bonds1

About (3S)-3,5-dimethyl-7-(1,4-oxazepan-4-yl)-2,3-dihydro-1,5-benzoxazepin-4-one

(3S)-3,5-dimethyl-7-(1,4-oxazepan-4-yl)-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 158609676) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (3S)-3,5-dimethyl-7-(1,4-oxazepan-4-yl)-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(3S)-3,5-dimethyl-7-(1,4-oxazepan-4-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID158609676
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(3S)-3,5-dimethyl-7-(1,4-oxazepan-4-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESC[C@H]1COc2ccc(N3CCCOCC3)cc2N(C)C1=O
InChIInChI=1S/C16H22N2O3/c1-12-11-21-15-5-4-13(10-14(15)17(2)16(12)19)18-6-3-8-20-9-7-18/h4-5,10,12H,3,6-9,11H2,1-2H3/t12-/m0/s1
InChIKeyKLXVPQLNGJWRIM-LBPRGKRZSA-N
XLogP1.90
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(3S)-3,5-dimethyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 161414334
(3S)-5-methyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 156681873
3-(3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid
CID 82233193
7-(3-aminopropanoyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82233135
(3S)-7-bromo-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;1,4-diazabicyclo[3.2.2]nonane;(3S)-7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 157435540
(3S)-3-amino-5-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 148939602
8-bromo-3,5,7-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82233778
4-(4-pyrrolidin-1-ylphenyl)morpholine
CID 67305085
ethane;5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 156843103
(3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile
CID 168751205
5-benzyl-N-[(3R)-5-methyl-7-(1,4-oxazepan-4-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[5-methyl-7-(1,4-oxazepan-4-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;1-[(4-fluorophenyl)methyl]-N-[(3R)-5-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-[(4-fluorophenyl)methyl]-N-[5-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-[(4-fluorophenyl)methyl]-N-[(3R)-5-methyl-7-(1,4-oxazepan-4-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-[(4-fluorophenyl)methyl]-N-[5-methyl-7-(1,4-oxazepan-4-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 162045616
(3S)-3-methyl-7-morpholin-4-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
CID 51359762

Frequently Asked Questions

What is the IUPAC name of (3S)-3,5-dimethyl-7-(1,4-oxazepan-4-yl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of (3S)-3,5-dimethyl-7-(1,4-oxazepan-4-yl)-2,3-dihydro-1,5-benzoxazepin-4-one (CID 158609676) is (3S)-3,5-dimethyl-7-(1,4-oxazepan-4-yl)-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for (3S)-3,5-dimethyl-7-(1,4-oxazepan-4-yl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for (3S)-3,5-dimethyl-7-(1,4-oxazepan-4-yl)-2,3-dihydro-1,5-benzoxazepin-4-one is C[C@H]1COc2ccc(N3CCCOCC3)cc2N(C)C1=O.
What is the InChIKey of (3S)-3,5-dimethyl-7-(1,4-oxazepan-4-yl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is KLXVPQLNGJWRIM-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12-11-21-15-5-4-13(10-14(15)17(2)16(12)19)18-6-3-8-20-9-7-18/h4-5,10,12H,3,6-9,11H2,1-2H3/t12-/m0/s1.
What are the key properties of (3S)-3,5-dimethyl-7-(1,4-oxazepan-4-yl)-2,3-dihydro-1,5-benzoxazepin-4-one?
(3S)-3,5-dimethyl-7-(1,4-oxazepan-4-yl)-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 290.36 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,5-dimethyl-7-(1,4-oxazepan-4-yl)-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 158609676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).