(5-fluoro-3-morpholin-4-ylpyridine-2-carbonyl)-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoylamino]azanium

C26H25FN7O4+ — CID 142553003

IUPAC(5-fluoro-3-morpholin-4-ylpyridine-2-carbonyl)-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoylamino]azanium
SMILESO=C(N[NH2+]C(=O)c1ncc(F)cc1N1CCOCC1)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C26H24FN7O4/c27-17-14-20(34-10-12-38-13-11-34)22(28-15-17)24(35)32-33-26(37)31-23-25(36)29-19-9-5-4-8-18(19)21(30-23)16-6-2-1-3-7-16/h1-9,14-15,23H,10-13H2,(H,29,36)(H,32,35)(H2,31,33,37)/p+1/t23-/m1/s1
InChIKeyIITJVGJHXAOPBI-HSZRJFAPSA-O
MW518.53 g/mol
LogP0.79
Rot. Bonds4

About (5-fluoro-3-morpholin-4-ylpyridine-2-carbonyl)-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoylamino]azanium

(5-fluoro-3-morpholin-4-ylpyridine-2-carbonyl)-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoylamino]azanium (PubChem CID 142553003) has the molecular formula C26H25FN7O4+ and a molecular weight of 518.53 g/mol. Its IUPAC name is (5-fluoro-3-morpholin-4-ylpyridine-2-carbonyl)-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoylamino]azanium.

Molecular Properties

Compound Name(5-fluoro-3-morpholin-4-ylpyridine-2-carbonyl)-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoylamino]azanium
PubChem CID142553003
Molecular FormulaC26H25FN7O4+
Molecular Weight518.53 g/mol
Exact Mass518.19
IUPAC Name(5-fluoro-3-morpholin-4-ylpyridine-2-carbonyl)-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoylamino]azanium
SMILESO=C(N[NH2+]C(=O)c1ncc(F)cc1N1CCOCC1)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C26H24FN7O4/c27-17-14-20(34-10-12-38-13-11-34)22(28-15-17)24(35)32-33-26(37)31-23-25(36)29-19-9-5-4-8-18(19)21(30-23)16-6-2-1-3-7-16/h1-9,14-15,23H,10-13H2,(H,29,36)(H,32,35)(H2,31,33,37)/p+1/t23-/m1/s1
InChIKeyIITJVGJHXAOPBI-HSZRJFAPSA-O
XLogP0.79
TPSA141.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.53
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-3-morpholin-4-ylpyridine-2-carbonyl)-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoylamino]azanium?
The IUPAC name of (5-fluoro-3-morpholin-4-ylpyridine-2-carbonyl)-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoylamino]azanium (CID 142553003) is (5-fluoro-3-morpholin-4-ylpyridine-2-carbonyl)-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoylamino]azanium.
What is the SMILES notation for (5-fluoro-3-morpholin-4-ylpyridine-2-carbonyl)-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoylamino]azanium?
The canonical SMILES for (5-fluoro-3-morpholin-4-ylpyridine-2-carbonyl)-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoylamino]azanium is O=C(N[NH2+]C(=O)c1ncc(F)cc1N1CCOCC1)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O.
What is the InChIKey of (5-fluoro-3-morpholin-4-ylpyridine-2-carbonyl)-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoylamino]azanium?
The InChIKey is IITJVGJHXAOPBI-HSZRJFAPSA-O. The full InChI is InChI=1S/C26H24FN7O4/c27-17-14-20(34-10-12-38-13-11-34)22(28-15-17)24(35)32-33-26(37)31-23-25(36)29-19-9-5-4-8-18(19)21(30-23)16-6-2-1-3-7-16/h1-9,14-15,23H,10-13H2,(H,29,36)(H,32,35)(H2,31,33,37)/p+1/t23-/m1/s1.
What are the key properties of (5-fluoro-3-morpholin-4-ylpyridine-2-carbonyl)-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoylamino]azanium?
(5-fluoro-3-morpholin-4-ylpyridine-2-carbonyl)-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoylamino]azanium has a molecular weight of 518.53 g/mol, XLogP of 0.79, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-3-morpholin-4-ylpyridine-2-carbonyl)-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoylamino]azanium is sourced from PubChem (CID 142553003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).