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

C29H23F2N5O3 — CID 169034151

IUPACN-[(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
SMILESCC1CCn2nc(-c3ccccc3F)c(C(=O)N[C@H]3N=C(c4ccccc4)c4cccc(F)c4NC3=O)c2O1
InChIInChI=1S/C29H23F2N5O3/c1-16-14-15-36-29(39-16)22(25(35-36)18-10-5-6-12-20(18)30)27(37)34-26-28(38)33-24-19(11-7-13-21(24)31)23(32-26)17-8-3-2-4-9-17/h2-13,16,26H,14-15H2,1H3,(H,33,38)(H,34,37)/t16?,26-/m1/s1
InChIKeyKXTXYEOWRQWRFU-IIVOFZELSA-N
MW527.53 g/mol
LogP4.54
Rot. Bonds4

About 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

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 (PubChem CID 169034151) has the molecular formula C29H23F2N5O3 and a molecular weight of 527.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID169034151
Molecular FormulaC29H23F2N5O3
Molecular Weight527.53 g/mol
Exact Mass527.18
IUPAC NameN-[(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
SMILESCC1CCn2nc(-c3ccccc3F)c(C(=O)N[C@H]3N=C(c4ccccc4)c4cccc(F)c4NC3=O)c2O1
InChIInChI=1S/C29H23F2N5O3/c1-16-14-15-36-29(39-16)22(25(35-36)18-10-5-6-12-20(18)30)27(37)34-26-28(38)33-24-19(11-7-13-21(24)31)23(32-26)17-8-3-2-4-9-17/h2-13,16,26H,14-15H2,1H3,(H,33,38)(H,34,37)/t16?,26-/m1/s1
InChIKeyKXTXYEOWRQWRFU-IIVOFZELSA-N
XLogP4.54
TPSA97.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.53
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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)-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
(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
(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
(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
(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
(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
(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
(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
(5R)-2-[2-fluoro-4-(hydroxymethyl)phenyl]-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 167529282
(5R)-2-(2,6-difluorophenyl)-5-(hydroxymethyl)-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 167529111

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCn2nc(-c3ccccc3F)c(C(=O)N[C@H]3N=C(c4ccccc4)c4cccc(F)c4NC3=O)c2O1.
What is the InChIKey of 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?
The InChIKey is KXTXYEOWRQWRFU-IIVOFZELSA-N. The full InChI is InChI=1S/C29H23F2N5O3/c1-16-14-15-36-29(39-16)22(25(35-36)18-10-5-6-12-20(18)30)27(37)34-26-28(38)33-24-19(11-7-13-21(24)31)23(32-26)17-8-3-2-4-9-17/h2-13,16,26H,14-15H2,1H3,(H,33,38)(H,34,37)/t16?,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 527.53 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169034151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).