oxolan-3-yl 7-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate

C19H21ClN4O5S — CID 135170764

IUPACoxolan-3-yl 7-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate
SMILESCOc1ncc(Cl)cc1SNc1cnc2c(c1)CN(C(=O)OC1CCOC1)CCO2
InChIInChI=1S/C19H21ClN4O5S/c1-26-18-16(7-13(20)8-21-18)30-23-14-6-12-10-24(3-5-28-17(12)22-9-14)19(25)29-15-2-4-27-11-15/h6-9,15,23H,2-5,10-11H2,1H3
InChIKeyYQIDEKOVJSWRCH-UHFFFAOYSA-N
MW452.92 g/mol
LogP3.38
Rot. Bonds5

About oxolan-3-yl 7-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate

oxolan-3-yl 7-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate (PubChem CID 135170764) has the molecular formula C19H21ClN4O5S and a molecular weight of 452.92 g/mol. Its IUPAC name is oxolan-3-yl 7-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate.

Molecular Properties

Compound Nameoxolan-3-yl 7-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate
PubChem CID135170764
Molecular FormulaC19H21ClN4O5S
Molecular Weight452.92 g/mol
Exact Mass452.09
IUPAC Nameoxolan-3-yl 7-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate
SMILESCOc1ncc(Cl)cc1SNc1cnc2c(c1)CN(C(=O)OC1CCOC1)CCO2
InChIInChI=1S/C19H21ClN4O5S/c1-26-18-16(7-13(20)8-21-18)30-23-14-6-12-10-24(3-5-28-17(12)22-9-14)19(25)29-15-2-4-27-11-15/h6-9,15,23H,2-5,10-11H2,1H3
InChIKeyYQIDEKOVJSWRCH-UHFFFAOYSA-N
XLogP3.38
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze oxolan-3-yl 7-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(3R)-oxolan-3-yl] 4-[(3,5-dichloro-2-hydroxybenzoyl)amino]piperidine-1-carboxylate
CID 178146528
oxolan-3-yl 4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 154786047
5-chloro-N-(6-methoxy-3-pyridinyl)-6-[(3S)-oxolan-3-yl]oxypyridine-3-carboxamide
CID 124725428
oxolan-3-yl 7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 137387745
[4-(pyridine-3-carbonyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-7-yl]carbamic acid
CID 135156588
2-methoxy-5-(oxolan-3-yl)pyridine-3-carboxylic acid
CID 115033808
5-chloro-2-[(3R)-oxolan-3-yl]oxy-N-propan-2-ylpyridin-3-amine
CID 137449494
oxolan-3-yl 4-[(4-methylphenyl)carbamoyl]piperazine-1-carboxylate
CID 154770115
oxolan-3-yl 7-[[4-(2-iminopyrrolidine-1-carboximidoyl)-2-methylcyclohepta-2,4,6-trien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
CID 155700623
[5-[(5-fluoro-2-methoxyphenyl)sulfanylamino]-2-methoxy-3-pyridinyl]-(3-methylpyrrolidin-1-yl)methanone
CID 135171585
oxan-4-yl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 142508014
[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 95587175

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl 7-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate?
The IUPAC name of oxolan-3-yl 7-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate (CID 135170764) is oxolan-3-yl 7-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate.
What is the SMILES notation for oxolan-3-yl 7-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate?
The canonical SMILES for oxolan-3-yl 7-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate is COc1ncc(Cl)cc1SNc1cnc2c(c1)CN(C(=O)OC1CCOC1)CCO2.
What is the InChIKey of oxolan-3-yl 7-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate?
The InChIKey is YQIDEKOVJSWRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O5S/c1-26-18-16(7-13(20)8-21-18)30-23-14-6-12-10-24(3-5-28-17(12)22-9-14)19(25)29-15-2-4-27-11-15/h6-9,15,23H,2-5,10-11H2,1H3.
What are the key properties of oxolan-3-yl 7-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate?
oxolan-3-yl 7-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate has a molecular weight of 452.92 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl 7-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate is sourced from PubChem (CID 135170764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).