N-[[2-[5-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

C31H32N4O6S — CID 170544509

IUPACN-[[2-[5-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESCOCCN1CCCOc2c(-c3ccc4cnc(CNC(=O)c5ccc6c(c5)S(=O)(=O)CCOC6)cc4n3)cccc21
InChIInChI=1S/C31H32N4O6S/c1-39-13-11-35-10-3-12-41-30-25(4-2-5-28(30)35)26-9-8-22-18-32-24(17-27(22)34-26)19-33-31(36)21-6-7-23-20-40-14-15-42(37,38)29(23)16-21/h2,4-9,16-18H,3,10-15,19-20H2,1H3,(H,33,36)
InChIKeyOIYZLDWVNFZTPQ-UHFFFAOYSA-N
MW588.69 g/mol
LogP3.77
Rot. Bonds7

About N-[[2-[5-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

N-[[2-[5-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170544509) has the molecular formula C31H32N4O6S and a molecular weight of 588.69 g/mol. Its IUPAC name is N-[[2-[5-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

Compound NameN-[[2-[5-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
PubChem CID170544509
Molecular FormulaC31H32N4O6S
Molecular Weight588.69 g/mol
Exact Mass588.20
IUPAC NameN-[[2-[5-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESCOCCN1CCCOc2c(-c3ccc4cnc(CNC(=O)c5ccc6c(c5)S(=O)(=O)CCOC6)cc4n3)cccc21
InChIInChI=1S/C31H32N4O6S/c1-39-13-11-35-10-3-12-41-30-25(4-2-5-28(30)35)26-9-8-22-18-32-24(17-27(22)34-26)19-33-31(36)21-6-7-23-20-40-14-15-42(37,38)29(23)16-21/h2,4-9,16-18H,3,10-15,19-20H2,1H3,(H,33,36)
InChIKeyOIYZLDWVNFZTPQ-UHFFFAOYSA-N
XLogP3.77
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.69
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[[2-[5-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide with MolForge

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Related Compounds

N-[[2-[(3R)-3-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544761
N-[[2-[2-(difluoromethoxy)phenyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170545164
N-[[2-(1,6-dimethyl-2-oxo-3-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544999
N-[[2-[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170545210
N-[[2-(4-chloro-2-methoxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544774
N-[[2-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544825
N-[[2-[6-[[(2S)-2-methoxypropyl]-methylamino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544777
N-[[2-[6-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170545068
N-[[2-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544710
N-[[2-(7,8-dimethyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544666
N-[[2-[7-(methoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170545029
N-[[2-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544691

Frequently Asked Questions

What is the IUPAC name of N-[[2-[5-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The IUPAC name of N-[[2-[5-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170544509) is N-[[2-[5-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.
What is the SMILES notation for N-[[2-[5-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The canonical SMILES for N-[[2-[5-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is COCCN1CCCOc2c(-c3ccc4cnc(CNC(=O)c5ccc6c(c5)S(=O)(=O)CCOC6)cc4n3)cccc21.
What is the InChIKey of N-[[2-[5-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The InChIKey is OIYZLDWVNFZTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6S/c1-39-13-11-35-10-3-12-41-30-25(4-2-5-28(30)35)26-9-8-22-18-32-24(17-27(22)34-26)19-33-31(36)21-6-7-23-20-40-14-15-42(37,38)29(23)16-21/h2,4-9,16-18H,3,10-15,19-20H2,1H3,(H,33,36).
What are the key properties of N-[[2-[5-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
N-[[2-[5-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 588.69 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[5-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170544509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).