4-[[7-chloro-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphoryl]morpholine

C24H27ClFN4O4P — CID 13060589

IUPAC4-[[7-chloro-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphoryl]morpholine
SMILESCC1N=C(c2ccccc2F)c2cc(Cl)ccc2N=C1OP(=O)(N1CCOCC1)N1CCOCC1
InChIInChI=1S/C24H27ClFN4O4P/c1-17-24(34-35(31,29-8-12-32-13-9-29)30-10-14-33-15-11-30)28-22-7-6-18(25)16-20(22)23(27-17)19-4-2-3-5-21(19)26/h2-7,16-17H,8-15H2,1H3
InChIKeyQSQUIBUHYNYCCL-UHFFFAOYSA-N
MW520.93 g/mol
LogP4.54
Rot. Bonds4

About 4-[[7-chloro-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphoryl]morpholine

4-[[7-chloro-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphoryl]morpholine (PubChem CID 13060589) has the molecular formula C24H27ClFN4O4P and a molecular weight of 520.93 g/mol. Its IUPAC name is 4-[[7-chloro-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphoryl]morpholine.

Molecular Properties

Compound Name4-[[7-chloro-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphoryl]morpholine
PubChem CID13060589
Molecular FormulaC24H27ClFN4O4P
Molecular Weight520.93 g/mol
Exact Mass520.14
IUPAC Name4-[[7-chloro-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphoryl]morpholine
SMILESCC1N=C(c2ccccc2F)c2cc(Cl)ccc2N=C1OP(=O)(N1CCOCC1)N1CCOCC1
InChIInChI=1S/C24H27ClFN4O4P/c1-17-24(34-35(31,29-8-12-32-13-9-29)30-10-14-33-15-11-30)28-22-7-6-18(25)16-20(22)23(27-17)19-4-2-3-5-21(19)26/h2-7,16-17H,8-15H2,1H3
InChIKeyQSQUIBUHYNYCCL-UHFFFAOYSA-N
XLogP4.54
TPSA75.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.93
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-[7-chloro-2-dimorpholin-4-ylphosphoryloxy-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-3-yl]propanoic acid
CID 135305434
[(3S)-7-chloro-3-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphane
CID 145331229
7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-amine
CID 21265972
[(3S)-7-bromo-5-(2-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-yl-oxophosphanium
CID 58780407
7-chloro-5-(2-fluorophenyl)-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-methyl-3H-1,4-benzodiazepin-2-one
CID 4681858
7-chloro-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-one
CID 20876409
7-chloro-5-(2-fluorophenyl)-3-methyl-1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-3H-1,4-benzodiazepin-2-one
CID 4681861
1-[3-[7-chloro-5-(2-fluorophenyl)-4-oxido-3H-1,4-benzodiazepin-4-ium-2-yl]morpholin-4-yl]-N-methoxymethanimine
CID 88773538
7-chloro-5-(2-fluorophenyl)-N-hydroxy-N'-methyl-3H-1,4-benzodiazepine-2-carboximidamide
CID 135746731
(3R)-8-chloro-1-(2-fluorophenyl)-3-(trifluoromethyl)-3,5-dihydro-2-benzazepin-4-one
CID 149328975
7-chloro-5-(2,3-difluorophenyl)-3H-1,4-benzodiazepin-2-amine
CID 175560635
5-[(4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 172508947

Frequently Asked Questions

What is the IUPAC name of 4-[[7-chloro-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphoryl]morpholine?
The IUPAC name of 4-[[7-chloro-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphoryl]morpholine (CID 13060589) is 4-[[7-chloro-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphoryl]morpholine.
What is the SMILES notation for 4-[[7-chloro-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphoryl]morpholine?
The canonical SMILES for 4-[[7-chloro-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphoryl]morpholine is CC1N=C(c2ccccc2F)c2cc(Cl)ccc2N=C1OP(=O)(N1CCOCC1)N1CCOCC1.
What is the InChIKey of 4-[[7-chloro-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphoryl]morpholine?
The InChIKey is QSQUIBUHYNYCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN4O4P/c1-17-24(34-35(31,29-8-12-32-13-9-29)30-10-14-33-15-11-30)28-22-7-6-18(25)16-20(22)23(27-17)19-4-2-3-5-21(19)26/h2-7,16-17H,8-15H2,1H3.
What are the key properties of 4-[[7-chloro-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphoryl]morpholine?
4-[[7-chloro-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphoryl]morpholine has a molecular weight of 520.93 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-chloro-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-ylphosphoryl]morpholine is sourced from PubChem (CID 13060589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).