(2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]propanamide

C31H35FN6O4 — CID 22984195

IUPAC(2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]propanamide
SMILESCCN(CC)CCN1C(=O)C(NC(=O)[C@H](C)NC(=O)C(O)c2ccc(F)cc2)N=C(c2ccccn2)c2ccccc21
InChIInChI=1S/C31H35FN6O4/c1-4-37(5-2)18-19-38-25-12-7-6-10-23(25)26(24-11-8-9-17-33-24)35-28(31(38)42)36-29(40)20(3)34-30(41)27(39)21-13-15-22(32)16-14-21/h6-17,20,27-28,39H,4-5,18-19H2,1-3H3,(H,34,41)(H,36,40)/t20-,27?,28?/m0/s1
InChIKeyXJQADLHUTBVDQX-FMJDMSIASA-N
MW574.66 g/mol
LogP2.43
Rot. Bonds11

About (2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]propanamide

(2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]propanamide (PubChem CID 22984195) has the molecular formula C31H35FN6O4 and a molecular weight of 574.66 g/mol. Its IUPAC name is (2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]propanamide
PubChem CID22984195
Molecular FormulaC31H35FN6O4
Molecular Weight574.66 g/mol
Exact Mass574.27
IUPAC Name(2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]propanamide
SMILESCCN(CC)CCN1C(=O)C(NC(=O)[C@H](C)NC(=O)C(O)c2ccc(F)cc2)N=C(c2ccccn2)c2ccccc21
InChIInChI=1S/C31H35FN6O4/c1-4-37(5-2)18-19-38-25-12-7-6-10-23(25)26(24-11-8-9-17-33-24)35-28(31(38)42)36-29(40)20(3)34-30(41)27(39)21-13-15-22(32)16-14-21/h6-17,20,27-28,39H,4-5,18-19H2,1-3H3,(H,34,41)(H,36,40)/t20-,27?,28?/m0/s1
InChIKeyXJQADLHUTBVDQX-FMJDMSIASA-N
XLogP2.43
TPSA127.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.66
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]propanamide?
The IUPAC name of (2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]propanamide (CID 22984195) is (2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]propanamide is CCN(CC)CCN1C(=O)C(NC(=O)[C@H](C)NC(=O)C(O)c2ccc(F)cc2)N=C(c2ccccn2)c2ccccc21.
What is the InChIKey of (2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]propanamide?
The InChIKey is XJQADLHUTBVDQX-FMJDMSIASA-N. The full InChI is InChI=1S/C31H35FN6O4/c1-4-37(5-2)18-19-38-25-12-7-6-10-23(25)26(24-11-8-9-17-33-24)35-28(31(38)42)36-29(40)20(3)34-30(41)27(39)21-13-15-22(32)16-14-21/h6-17,20,27-28,39H,4-5,18-19H2,1-3H3,(H,34,41)(H,36,40)/t20-,27?,28?/m0/s1.
What are the key properties of (2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]propanamide?
(2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]propanamide has a molecular weight of 574.66 g/mol, XLogP of 2.43, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]propanamide is sourced from PubChem (CID 22984195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).