4-(2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide

C30H28F3N7O3 — CID 11261842

IUPAC4-(2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide
SMILESO=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2Cc3ncccc3NC2=O)CC1
InChIInChI=1S/C30H28F3N7O3/c31-30(32,33)18-40-24-11-5-4-9-21(24)25(19-7-2-1-3-8-19)36-26(27(40)41)37-28(42)38-15-12-20(13-16-38)39-17-23-22(35-29(39)43)10-6-14-34-23/h1-11,14,20,26H,12-13,15-18H2,(H,35,43)(H,37,42)/t26-/m0/s1
InChIKeyLLZSWYVZJCATSU-SANMLTNESA-N
MW591.59 g/mol
LogP4.38
Rot. Bonds4

About 4-(2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide

4-(2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide (PubChem CID 11261842) has the molecular formula C30H28F3N7O3 and a molecular weight of 591.59 g/mol. Its IUPAC name is 4-(2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide
PubChem CID11261842
Molecular FormulaC30H28F3N7O3
Molecular Weight591.59 g/mol
Exact Mass591.22
IUPAC Name4-(2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide
SMILESO=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2Cc3ncccc3NC2=O)CC1
InChIInChI=1S/C30H28F3N7O3/c31-30(32,33)18-40-24-11-5-4-9-21(24)25(19-7-2-1-3-8-19)36-26(27(40)41)37-28(42)38-15-12-20(13-16-38)39-17-23-22(35-29(39)43)10-6-14-34-23/h1-11,14,20,26H,12-13,15-18H2,(H,35,43)(H,37,42)/t26-/m0/s1
InChIKeyLLZSWYVZJCATSU-SANMLTNESA-N
XLogP4.38
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.59
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide?
The IUPAC name of 4-(2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide (CID 11261842) is 4-(2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-(2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide is O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2Cc3ncccc3NC2=O)CC1.
What is the InChIKey of 4-(2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide?
The InChIKey is LLZSWYVZJCATSU-SANMLTNESA-N. The full InChI is InChI=1S/C30H28F3N7O3/c31-30(32,33)18-40-24-11-5-4-9-21(24)25(19-7-2-1-3-8-19)36-26(27(40)41)37-28(42)38-15-12-20(13-16-38)39-17-23-22(35-29(39)43)10-6-14-34-23/h1-11,14,20,26H,12-13,15-18H2,(H,35,43)(H,37,42)/t26-/m0/s1.
What are the key properties of 4-(2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide?
4-(2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide has a molecular weight of 591.59 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 11261842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).