(5R)-2-(2-methoxy-4-pyridinyl)-5-methyl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide

C29H26N6O4 — CID 167529158

IUPAC(5R)-2-(2-methoxy-4-pyridinyl)-5-methyl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
SMILESCOc1cc(-c2nn3c(c2C(=O)N[C@H]2N=C(c4ccccc4)c4ccccc4NC2=O)O[C@H](C)CC3)ccn1
InChIInChI=1S/C29H26N6O4/c1-17-13-15-35-29(39-17)23(25(34-35)19-12-14-30-22(16-19)38-2)27(36)33-26-28(37)31-21-11-7-6-10-20(21)24(32-26)18-8-4-3-5-9-18/h3-12,14,16-17,26H,13,15H2,1-2H3,(H,31,37)(H,33,36)/t17-,26-/m1/s1
InChIKeyKJRNXFGBEDDQTN-WGDIFIGCSA-N
MW522.57 g/mol
LogP3.67
Rot. Bonds5

About (5R)-2-(2-methoxy-4-pyridinyl)-5-methyl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide

(5R)-2-(2-methoxy-4-pyridinyl)-5-methyl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide (PubChem CID 167529158) has the molecular formula C29H26N6O4 and a molecular weight of 522.57 g/mol. Its IUPAC name is (5R)-2-(2-methoxy-4-pyridinyl)-5-methyl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide.

Molecular Properties

Compound Name(5R)-2-(2-methoxy-4-pyridinyl)-5-methyl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
PubChem CID167529158
Molecular FormulaC29H26N6O4
Molecular Weight522.57 g/mol
Exact Mass522.20
IUPAC Name(5R)-2-(2-methoxy-4-pyridinyl)-5-methyl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
SMILESCOc1cc(-c2nn3c(c2C(=O)N[C@H]2N=C(c4ccccc4)c4ccccc4NC2=O)O[C@H](C)CC3)ccn1
InChIInChI=1S/C29H26N6O4/c1-17-13-15-35-29(39-17)23(25(34-35)19-12-14-30-22(16-19)38-2)27(36)33-26-28(37)31-21-11-7-6-10-20(21)24(32-26)18-8-4-3-5-9-18/h3-12,14,16-17,26H,13,15H2,1-2H3,(H,31,37)(H,33,36)/t17-,26-/m1/s1
InChIKeyKJRNXFGBEDDQTN-WGDIFIGCSA-N
XLogP3.67
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5R)-2-(2-methoxy-4-pyridinyl)-5-methyl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(5R)-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(2-methoxy-4-pyridinyl)-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 166939103
N-(9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(2-methoxy-4-pyridinyl)-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 166939102
N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(2-fluorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 169034151
(5R)-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-methyl-2-(1-methylindol-5-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 175427453
(5S)-2-(6-ethyl-3-pyridinyl)-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 167529167
(5R)-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-methyl-2-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 167529279
(5R)-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[6-(2-hydroxypropyl)-3-pyridinyl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 167529193
(5S)-2-(1-ethylpyrazol-4-yl)-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 167529223
(2S)-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-6-(2-fluorophenyl)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-7-carboxamide
CID 167529127
(5R)-2-[2-fluoro-6-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)-3-pyridinyl]-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 170208586
2-(2-fluorophenyl)-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxamide
CID 167529071
(5S)-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(2-fluorophenyl)-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 167529292

Frequently Asked Questions

What is the IUPAC name of (5R)-2-(2-methoxy-4-pyridinyl)-5-methyl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide?
The IUPAC name of (5R)-2-(2-methoxy-4-pyridinyl)-5-methyl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide (CID 167529158) is (5R)-2-(2-methoxy-4-pyridinyl)-5-methyl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide.
What is the SMILES notation for (5R)-2-(2-methoxy-4-pyridinyl)-5-methyl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide?
The canonical SMILES for (5R)-2-(2-methoxy-4-pyridinyl)-5-methyl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide is COc1cc(-c2nn3c(c2C(=O)N[C@H]2N=C(c4ccccc4)c4ccccc4NC2=O)O[C@H](C)CC3)ccn1.
What is the InChIKey of (5R)-2-(2-methoxy-4-pyridinyl)-5-methyl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide?
The InChIKey is KJRNXFGBEDDQTN-WGDIFIGCSA-N. The full InChI is InChI=1S/C29H26N6O4/c1-17-13-15-35-29(39-17)23(25(34-35)19-12-14-30-22(16-19)38-2)27(36)33-26-28(37)31-21-11-7-6-10-20(21)24(32-26)18-8-4-3-5-9-18/h3-12,14,16-17,26H,13,15H2,1-2H3,(H,31,37)(H,33,36)/t17-,26-/m1/s1.
What are the key properties of (5R)-2-(2-methoxy-4-pyridinyl)-5-methyl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide?
(5R)-2-(2-methoxy-4-pyridinyl)-5-methyl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide has a molecular weight of 522.57 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-(2-methoxy-4-pyridinyl)-5-methyl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide is sourced from PubChem (CID 167529158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).