2-chloro-7-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-5,6-dihydro-1,7-naphthyridin-8-one

C18H18ClN3O2 — CID 161499504

IUPAC2-chloro-7-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-5,6-dihydro-1,7-naphthyridin-8-one
SMILESCN1C[C@H](N2CCc3ccc(Cl)nc3C2=O)COc2ccccc21
InChIInChI=1S/C18H18ClN3O2/c1-21-10-13(11-24-15-5-3-2-4-14(15)21)22-9-8-12-6-7-16(19)20-17(12)18(22)23/h2-7,13H,8-11H2,1H3/t13-/m0/s1
InChIKeyWGQNSBJEGKJSAW-ZDUSSCGKSA-N
MW343.81 g/mol
LogP2.63
Rot. Bonds1

About 2-chloro-7-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-5,6-dihydro-1,7-naphthyridin-8-one

2-chloro-7-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-5,6-dihydro-1,7-naphthyridin-8-one (PubChem CID 161499504) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is 2-chloro-7-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-5,6-dihydro-1,7-naphthyridin-8-one.

Molecular Properties

Compound Name2-chloro-7-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-5,6-dihydro-1,7-naphthyridin-8-one
PubChem CID161499504
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Name2-chloro-7-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-5,6-dihydro-1,7-naphthyridin-8-one
SMILESCN1C[C@H](N2CCc3ccc(Cl)nc3C2=O)COc2ccccc21
InChIInChI=1S/C18H18ClN3O2/c1-21-10-13(11-24-15-5-3-2-4-14(15)21)22-9-8-12-6-7-16(19)20-17(12)18(22)23/h2-7,13H,8-11H2,1H3/t13-/m0/s1
InChIKeyWGQNSBJEGKJSAW-ZDUSSCGKSA-N
XLogP2.63
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-chloro-7-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-5,6-dihydro-1,7-naphthyridin-8-one with MolForge

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Related Compounds

2-benzyl-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 135370001
2-[(3-chlorophenyl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 135370005
6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-2-(2-phenylethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 135369974
2-[(1,1-dihydroxythian-4-yl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 135369596
5-methyl-3-(7-oxo-4,5-dihydro-1H-pyrazolo[5,4-c]pyridin-6-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135309000
(3S)-3-[2-[(2,6-difluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135308925
(3S)-3-(2-benzyl-4-oxo-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135308901
(3S)-5-methyl-3-[2-[(1-methylcyclobutyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135308948
(3S)-5-methyl-3-[2-[(3-methyloxetan-3-yl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135308885
2-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-1-one
CID 18956119
(3S)-3-(2-benzyl-3-bromo-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135309104
5-methyl-4H-1,5-benzoxazepin-3-one
CID 83668267

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-5,6-dihydro-1,7-naphthyridin-8-one?
The IUPAC name of 2-chloro-7-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-5,6-dihydro-1,7-naphthyridin-8-one (CID 161499504) is 2-chloro-7-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-5,6-dihydro-1,7-naphthyridin-8-one.
What is the SMILES notation for 2-chloro-7-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-5,6-dihydro-1,7-naphthyridin-8-one?
The canonical SMILES for 2-chloro-7-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-5,6-dihydro-1,7-naphthyridin-8-one is CN1C[C@H](N2CCc3ccc(Cl)nc3C2=O)COc2ccccc21.
What is the InChIKey of 2-chloro-7-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-5,6-dihydro-1,7-naphthyridin-8-one?
The InChIKey is WGQNSBJEGKJSAW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-21-10-13(11-24-15-5-3-2-4-14(15)21)22-9-8-12-6-7-16(19)20-17(12)18(22)23/h2-7,13H,8-11H2,1H3/t13-/m0/s1.
What are the key properties of 2-chloro-7-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-5,6-dihydro-1,7-naphthyridin-8-one?
2-chloro-7-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-5,6-dihydro-1,7-naphthyridin-8-one has a molecular weight of 343.81 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-5,6-dihydro-1,7-naphthyridin-8-one is sourced from PubChem (CID 161499504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).