(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

C29H23F2N5O4 — CID 167529111

IUPAC(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
SMILESO=C(N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1c(-c2c(F)cccc2F)nn2c1O[C@@H](CO)CC2
InChIInChI=1S/C29H23F2N5O4/c30-19-10-6-11-20(31)22(19)25-23(29-36(35-25)14-13-17(15-37)40-29)27(38)34-26-28(39)32-21-12-5-4-9-18(21)24(33-26)16-7-2-1-3-8-16/h1-12,17,26,37H,13-15H2,(H,32,39)(H,34,38)/t17-,26-/m1/s1
InChIKeyCYAXHTVNTWCLED-WGDIFIGCSA-N
MW543.53 g/mol
LogP3.52
Rot. Bonds5

About (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

(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 (PubChem CID 167529111) has the molecular formula C29H23F2N5O4 and a molecular weight of 543.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167529111
Molecular FormulaC29H23F2N5O4
Molecular Weight543.53 g/mol
Exact Mass543.17
IUPAC Name(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
SMILESO=C(N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1c(-c2c(F)cccc2F)nn2c1O[C@@H](CO)CC2
InChIInChI=1S/C29H23F2N5O4/c30-19-10-6-11-20(31)22(19)25-23(29-36(35-25)14-13-17(15-37)40-29)27(38)34-26-28(39)32-21-12-5-4-9-18(21)24(33-26)16-7-2-1-3-8-16/h1-12,17,26,37H,13-15H2,(H,32,39)(H,34,38)/t17-,26-/m1/s1
InChIKeyCYAXHTVNTWCLED-WGDIFIGCSA-N
XLogP3.52
TPSA117.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.53
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1c(-c2c(F)cccc2F)nn2c1O[C@@H](CO)CC2.
What is the InChIKey of (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?
The InChIKey is CYAXHTVNTWCLED-WGDIFIGCSA-N. The full InChI is InChI=1S/C29H23F2N5O4/c30-19-10-6-11-20(31)22(19)25-23(29-36(35-25)14-13-17(15-37)40-29)27(38)34-26-28(39)32-21-12-5-4-9-18(21)24(33-26)16-7-2-1-3-8-16/h1-12,17,26,37H,13-15H2,(H,32,39)(H,34,38)/t17-,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 543.53 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167529111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).