(3R)-7-[(5-chloro-2-methoxyphenyl)sulfinylamino]-3-methyl-N-propan-2-yl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxamide

C20H25ClN4O4S — CID 142391130

IUPAC(3R)-7-[(5-chloro-2-methoxyphenyl)sulfinylamino]-3-methyl-N-propan-2-yl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxamide
SMILESCOc1ccc(Cl)cc1S(=O)Nc1cnc2c(c1)CN(C(=O)NC(C)C)[C@H](C)CO2
InChIInChI=1S/C20H25ClN4O4S/c1-12(2)23-20(26)25-10-14-7-16(9-22-19(14)29-11-13(25)3)24-30(27)18-8-15(21)5-6-17(18)28-4/h5-9,12-13,24H,10-11H2,1-4H3,(H,23,26)/t13-,30?/m1/s1
InChIKeyVJRXKMJFCZAAFC-SGSXECEGSA-N
MW452.96 g/mol
LogP3.58
Rot. Bonds5

About (3R)-7-[(5-chloro-2-methoxyphenyl)sulfinylamino]-3-methyl-N-propan-2-yl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxamide

(3R)-7-[(5-chloro-2-methoxyphenyl)sulfinylamino]-3-methyl-N-propan-2-yl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxamide (PubChem CID 142391130) has the molecular formula C20H25ClN4O4S and a molecular weight of 452.96 g/mol. Its IUPAC name is (3R)-7-[(5-chloro-2-methoxyphenyl)sulfinylamino]-3-methyl-N-propan-2-yl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxamide.

Molecular Properties

Compound Name(3R)-7-[(5-chloro-2-methoxyphenyl)sulfinylamino]-3-methyl-N-propan-2-yl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxamide
PubChem CID142391130
Molecular FormulaC20H25ClN4O4S
Molecular Weight452.96 g/mol
Exact Mass452.13
IUPAC Name(3R)-7-[(5-chloro-2-methoxyphenyl)sulfinylamino]-3-methyl-N-propan-2-yl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxamide
SMILESCOc1ccc(Cl)cc1S(=O)Nc1cnc2c(c1)CN(C(=O)NC(C)C)[C@H](C)CO2
InChIInChI=1S/C20H25ClN4O4S/c1-12(2)23-20(26)25-10-14-7-16(9-22-19(14)29-11-13(25)3)24-30(27)18-8-15(21)5-6-17(18)28-4/h5-9,12-13,24H,10-11H2,1-4H3,(H,23,26)/t13-,30?/m1/s1
InChIKeyVJRXKMJFCZAAFC-SGSXECEGSA-N
XLogP3.58
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-7-[(5-chloro-2-methoxyphenyl)sulfinylamino]-3-methyl-N-propan-2-yl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxamide with MolForge

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Related Compounds

(3R)-7-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-methyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylic acid
CID 142391141
5-chloro-N-[4-(2-hydroxyacetyl)spiro[2,5-dihydropyrido[3,2-f][1,4]oxazepine-3,1'-cyclopropane]-7-yl]-2-methoxybenzenesulfinamide
CID 142391136
13-[(5-chloro-2-methoxyphenyl)sulfanylamino]-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one
CID 135171554
1-[5-(5-chloro-2-methoxyanilino)-2-pyridinyl]-3-propan-2-ylurea
CID 113033853
1-(4-chlorophenyl)-6,7-dimethoxy-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42599977
5-chloro-2-methoxy-N-(2-piperidin-1-ylpyrimidin-5-yl)benzamide
CID 53164660
N-(5-chloro-2-methoxyphenyl)-5-(propan-2-ylamino)pyridine-2-carboxamide
CID 109179760
2-(5-chloro-2-methoxyanilino)-N-cyclohexylpropanamide
CID 43083885
N-(6-chloro-5-methyl-3-pyridinyl)-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfinamide
CID 145359554
1-[(5-chloro-2-methoxyphenyl)methyl]-3-propan-2-ylurea
CID 47216838
N-[(3S)-5-(2-aminoethenyl)-3-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-5-chloro-2-methoxybenzenesulfonamide
CID 142390213
7-[(5-chloro-2-methoxyphenyl)sulfanylamino]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 145231011

Frequently Asked Questions

What is the IUPAC name of (3R)-7-[(5-chloro-2-methoxyphenyl)sulfinylamino]-3-methyl-N-propan-2-yl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxamide?
The IUPAC name of (3R)-7-[(5-chloro-2-methoxyphenyl)sulfinylamino]-3-methyl-N-propan-2-yl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxamide (CID 142391130) is (3R)-7-[(5-chloro-2-methoxyphenyl)sulfinylamino]-3-methyl-N-propan-2-yl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxamide.
What is the SMILES notation for (3R)-7-[(5-chloro-2-methoxyphenyl)sulfinylamino]-3-methyl-N-propan-2-yl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxamide?
The canonical SMILES for (3R)-7-[(5-chloro-2-methoxyphenyl)sulfinylamino]-3-methyl-N-propan-2-yl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxamide is COc1ccc(Cl)cc1S(=O)Nc1cnc2c(c1)CN(C(=O)NC(C)C)[C@H](C)CO2.
What is the InChIKey of (3R)-7-[(5-chloro-2-methoxyphenyl)sulfinylamino]-3-methyl-N-propan-2-yl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxamide?
The InChIKey is VJRXKMJFCZAAFC-SGSXECEGSA-N. The full InChI is InChI=1S/C20H25ClN4O4S/c1-12(2)23-20(26)25-10-14-7-16(9-22-19(14)29-11-13(25)3)24-30(27)18-8-15(21)5-6-17(18)28-4/h5-9,12-13,24H,10-11H2,1-4H3,(H,23,26)/t13-,30?/m1/s1.
What are the key properties of (3R)-7-[(5-chloro-2-methoxyphenyl)sulfinylamino]-3-methyl-N-propan-2-yl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxamide?
(3R)-7-[(5-chloro-2-methoxyphenyl)sulfinylamino]-3-methyl-N-propan-2-yl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxamide has a molecular weight of 452.96 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[(5-chloro-2-methoxyphenyl)sulfinylamino]-3-methyl-N-propan-2-yl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxamide is sourced from PubChem (CID 142391130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).