3-[7-chloro-2-dimorpholin-4-ylphosphoryloxy-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-3-yl]propanoic acid

C26H29ClFN4O6P — CID 135305434

IUPAC3-[7-chloro-2-dimorpholin-4-ylphosphoryloxy-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-3-yl]propanoic acid
SMILESO=C(O)CCC1N=C(c2ccccc2F)c2cc(Cl)ccc2N=C1OP(=O)(N1CCOCC1)N1CCOCC1
InChIInChI=1S/C26H29ClFN4O6P/c27-18-5-6-22-20(17-18)25(19-3-1-2-4-21(19)28)29-23(7-8-24(33)34)26(30-22)38-39(35,31-9-13-36-14-10-31)32-11-15-37-16-12-32/h1-6,17,23H,7-16H2,(H,33,34)
InChIKeyJZPOCAVZPILTAA-UHFFFAOYSA-N
MW578.97 g/mol
LogP4.38
Rot. Bonds7

About 3-[7-chloro-2-dimorpholin-4-ylphosphoryloxy-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-3-yl]propanoic acid

3-[7-chloro-2-dimorpholin-4-ylphosphoryloxy-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-3-yl]propanoic acid (PubChem CID 135305434) has the molecular formula C26H29ClFN4O6P and a molecular weight of 578.97 g/mol. Its IUPAC name is 3-[7-chloro-2-dimorpholin-4-ylphosphoryloxy-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-chloro-2-dimorpholin-4-ylphosphoryloxy-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-3-yl]propanoic acid
PubChem CID135305434
Molecular FormulaC26H29ClFN4O6P
Molecular Weight578.97 g/mol
Exact Mass578.15
IUPAC Name3-[7-chloro-2-dimorpholin-4-ylphosphoryloxy-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-3-yl]propanoic acid
SMILESO=C(O)CCC1N=C(c2ccccc2F)c2cc(Cl)ccc2N=C1OP(=O)(N1CCOCC1)N1CCOCC1
InChIInChI=1S/C26H29ClFN4O6P/c27-18-5-6-22-20(17-18)25(19-3-1-2-4-21(19)28)29-23(7-8-24(33)34)26(30-22)38-39(35,31-9-13-36-14-10-31)32-11-15-37-16-12-32/h1-6,17,23H,7-16H2,(H,33,34)
InChIKeyJZPOCAVZPILTAA-UHFFFAOYSA-N
XLogP4.38
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.97
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-chloro-2-dimorpholin-4-ylphosphoryloxy-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-3-yl]propanoic acid?
The IUPAC name of 3-[7-chloro-2-dimorpholin-4-ylphosphoryloxy-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-3-yl]propanoic acid (CID 135305434) is 3-[7-chloro-2-dimorpholin-4-ylphosphoryloxy-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-3-yl]propanoic acid.
What is the SMILES notation for 3-[7-chloro-2-dimorpholin-4-ylphosphoryloxy-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-3-yl]propanoic acid?
The canonical SMILES for 3-[7-chloro-2-dimorpholin-4-ylphosphoryloxy-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-3-yl]propanoic acid is O=C(O)CCC1N=C(c2ccccc2F)c2cc(Cl)ccc2N=C1OP(=O)(N1CCOCC1)N1CCOCC1.
What is the InChIKey of 3-[7-chloro-2-dimorpholin-4-ylphosphoryloxy-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-3-yl]propanoic acid?
The InChIKey is JZPOCAVZPILTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN4O6P/c27-18-5-6-22-20(17-18)25(19-3-1-2-4-21(19)28)29-23(7-8-24(33)34)26(30-22)38-39(35,31-9-13-36-14-10-31)32-11-15-37-16-12-32/h1-6,17,23H,7-16H2,(H,33,34).
What are the key properties of 3-[7-chloro-2-dimorpholin-4-ylphosphoryloxy-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-3-yl]propanoic acid?
3-[7-chloro-2-dimorpholin-4-ylphosphoryloxy-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-3-yl]propanoic acid has a molecular weight of 578.97 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-chloro-2-dimorpholin-4-ylphosphoryloxy-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-3-yl]propanoic acid is sourced from PubChem (CID 135305434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).