[(3S)-7-chloro-3-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphane

C19H20ClN4O2P — CID 145331229

IUPAC[(3S)-7-chloro-3-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphane
SMILESC[C@@H]1N=C(c2ccccn2)c2cc(Cl)ccc2N=C1OPN1CCOCC1
InChIInChI=1S/C19H20ClN4O2P/c1-13-19(26-27-24-8-10-25-11-9-24)23-16-6-5-14(20)12-15(16)18(22-13)17-4-2-3-7-21-17/h2-7,12-13,27H,8-11H2,1H3/t13-/m0/s1
InChIKeyGCVPJMIDKSOEQW-ZDUSSCGKSA-N
MW402.82 g/mol
LogP3.86
Rot. Bonds3

About [(3S)-7-chloro-3-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphane

[(3S)-7-chloro-3-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphane (PubChem CID 145331229) has the molecular formula C19H20ClN4O2P and a molecular weight of 402.82 g/mol. Its IUPAC name is [(3S)-7-chloro-3-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphane.

Molecular Properties

Compound Name[(3S)-7-chloro-3-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphane
PubChem CID145331229
Molecular FormulaC19H20ClN4O2P
Molecular Weight402.82 g/mol
Exact Mass402.10
IUPAC Name[(3S)-7-chloro-3-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphane
SMILESC[C@@H]1N=C(c2ccccn2)c2cc(Cl)ccc2N=C1OPN1CCOCC1
InChIInChI=1S/C19H20ClN4O2P/c1-13-19(26-27-24-8-10-25-11-9-24)23-16-6-5-14(20)12-15(16)18(22-13)17-4-2-3-7-21-17/h2-7,12-13,27H,8-11H2,1H3/t13-/m0/s1
InChIKeyGCVPJMIDKSOEQW-ZDUSSCGKSA-N
XLogP3.86
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.82
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[7-chloro-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphoryl]morpholine
CID 13060589
(7-chloro-3-ethyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)hydrazine
CID 21492835
methyl 3-[(3S)-7-chloro-2-(3-cyclopropyl-3-hydroxypropyl)-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanoate
CID 161442437
3-[7-chloro-2-dimorpholin-4-ylphosphoryloxy-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-3-yl]propanoic acid
CID 135305434
2,5-dichloro-3-pyridin-2-ylpyridine
CID 150433968
8-chloro-4-ethyl-1-piperazin-1-yl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 21492787
4-chloro-2-(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)phenol
CID 135429643
7-chloro-1-(cyclopropylmethyl)-3-fluoro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one
CID 23332615
7-chloro-3-methyl-2-pyridin-2-yl-4H-quinazoline
CID 67579128
4-(4-pyridin-2-yl-1,3,5-triazin-2-yl)morpholine
CID 141107060
(4S)-1-(5-chloro-2-methoxyphenyl)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
CID 42585888
4-(6-chloro-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl)morpholine
CID 82275757

Frequently Asked Questions

What is the IUPAC name of [(3S)-7-chloro-3-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphane?
The IUPAC name of [(3S)-7-chloro-3-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphane (CID 145331229) is [(3S)-7-chloro-3-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphane.
What is the SMILES notation for [(3S)-7-chloro-3-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphane?
The canonical SMILES for [(3S)-7-chloro-3-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphane is C[C@@H]1N=C(c2ccccn2)c2cc(Cl)ccc2N=C1OPN1CCOCC1.
What is the InChIKey of [(3S)-7-chloro-3-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphane?
The InChIKey is GCVPJMIDKSOEQW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20ClN4O2P/c1-13-19(26-27-24-8-10-25-11-9-24)23-16-6-5-14(20)12-15(16)18(22-13)17-4-2-3-7-21-17/h2-7,12-13,27H,8-11H2,1H3/t13-/m0/s1.
What are the key properties of [(3S)-7-chloro-3-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphane?
[(3S)-7-chloro-3-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphane has a molecular weight of 402.82 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-7-chloro-3-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphane is sourced from PubChem (CID 145331229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).