(2R,5S)-2-cyclopropyl-5-methyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;hydrochloride

C12H17ClN2O2 — CID 175951954

IUPAC(2R,5S)-2-cyclopropyl-5-methyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;hydrochloride
SMILESC[C@@H]1NC[C@@H](C2CC2)Oc2ccc(=O)[nH]c21.Cl
InChIInChI=1S/C12H16N2O2.ClH/c1-7-12-9(4-5-11(15)14-12)16-10(6-13-7)8-2-3-8;/h4-5,7-8,10,13H,2-3,6H2,1H3,(H,14,15);1H/t7-,10-;/m0./s1
InChIKeyPNAYVZDLZWGYQB-YUWZRIFDSA-N
MW256.73 g/mol
LogP1.62
Rot. Bonds1

About (2R,5S)-2-cyclopropyl-5-methyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;hydrochloride

(2R,5S)-2-cyclopropyl-5-methyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;hydrochloride (PubChem CID 175951954) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is (2R,5S)-2-cyclopropyl-5-methyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;hydrochloride.

Molecular Properties

Compound Name(2R,5S)-2-cyclopropyl-5-methyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;hydrochloride
PubChem CID175951954
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name(2R,5S)-2-cyclopropyl-5-methyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;hydrochloride
SMILESC[C@@H]1NC[C@@H](C2CC2)Oc2ccc(=O)[nH]c21.Cl
InChIInChI=1S/C12H16N2O2.ClH/c1-7-12-9(4-5-11(15)14-12)16-10(6-13-7)8-2-3-8;/h4-5,7-8,10,13H,2-3,6H2,1H3,(H,14,15);1H/t7-,10-;/m0./s1
InChIKeyPNAYVZDLZWGYQB-YUWZRIFDSA-N
XLogP1.62
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,5R)-2-ethyl-5-methyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;hydrochloride
CID 169261742
(5R)-5-methylspiro[3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-7-one
CID 169261702
(2R)-2-ethyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;hydrochloride
CID 169261551
(2R)-2-ethyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one
CID 154680535
2-cyclopropyl-3,4-dihydro-2H-furo[3,2-b][1,4]oxazine
CID 82377300
2-(4-chlorophenyl)-6-cyclopropyl-3-methylmorpholine
CID 63297543
5-(4,4-dimethylcyclohexyl)-1,3-oxazolidin-2-one
CID 130596283
8-methyl-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one
CID 59538715
8-methyl-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 24962995
3,6-dimethylpiperazin-2-one;hydrochloride
CID 74890092
(2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;dihydrochloride
CID 175747199
2-cyclopropyl-2,3-dihydrochromen-4-one
CID 114671469

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-cyclopropyl-5-methyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;hydrochloride?
The IUPAC name of (2R,5S)-2-cyclopropyl-5-methyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;hydrochloride (CID 175951954) is (2R,5S)-2-cyclopropyl-5-methyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;hydrochloride.
What is the SMILES notation for (2R,5S)-2-cyclopropyl-5-methyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;hydrochloride?
The canonical SMILES for (2R,5S)-2-cyclopropyl-5-methyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;hydrochloride is C[C@@H]1NC[C@@H](C2CC2)Oc2ccc(=O)[nH]c21.Cl.
What is the InChIKey of (2R,5S)-2-cyclopropyl-5-methyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;hydrochloride?
The InChIKey is PNAYVZDLZWGYQB-YUWZRIFDSA-N. The full InChI is InChI=1S/C12H16N2O2.ClH/c1-7-12-9(4-5-11(15)14-12)16-10(6-13-7)8-2-3-8;/h4-5,7-8,10,13H,2-3,6H2,1H3,(H,14,15);1H/t7-,10-;/m0./s1.
What are the key properties of (2R,5S)-2-cyclopropyl-5-methyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;hydrochloride?
(2R,5S)-2-cyclopropyl-5-methyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;hydrochloride has a molecular weight of 256.73 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-cyclopropyl-5-methyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;hydrochloride is sourced from PubChem (CID 175951954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).