(5R)-2-(5-fluoro-2-methyl-4-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

C29H24F2N6O3 — CID 167529134

IUPAC(5R)-2-(5-fluoro-2-methyl-4-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
SMILESCc1cc(-c2nn3c(c2C(=O)N[C@H]2N=C(c4ccccc4)c4cccc(F)c4NC2=O)O[C@H](C)CC3)c(F)cn1
InChIInChI=1S/C29H24F2N6O3/c1-15-13-19(21(31)14-32-15)25-22(29-37(36-25)12-11-16(2)40-29)27(38)35-26-28(39)34-24-18(9-6-10-20(24)30)23(33-26)17-7-4-3-5-8-17/h3-10,13-14,16,26H,11-12H2,1-2H3,(H,34,39)(H,35,38)/t16-,26-/m1/s1
InChIKeyHZHJARFYLIXSPY-AKJBCIBTSA-N
MW542.55 g/mol
LogP4.25
Rot. Bonds4

About (5R)-2-(5-fluoro-2-methyl-4-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

(5R)-2-(5-fluoro-2-methyl-4-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 (PubChem CID 167529134) has the molecular formula C29H24F2N6O3 and a molecular weight of 542.55 g/mol. Its IUPAC name is (5R)-2-(5-fluoro-2-methyl-4-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.

Molecular Properties

Compound Name(5R)-2-(5-fluoro-2-methyl-4-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
PubChem CID167529134
Molecular FormulaC29H24F2N6O3
Molecular Weight542.55 g/mol
Exact Mass542.19
IUPAC Name(5R)-2-(5-fluoro-2-methyl-4-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
SMILESCc1cc(-c2nn3c(c2C(=O)N[C@H]2N=C(c4ccccc4)c4cccc(F)c4NC2=O)O[C@H](C)CC3)c(F)cn1
InChIInChI=1S/C29H24F2N6O3/c1-15-13-19(21(31)14-32-15)25-22(29-37(36-25)12-11-16(2)40-29)27(38)35-26-28(39)34-24-18(9-6-10-20(24)30)23(33-26)17-7-4-3-5-8-17/h3-10,13-14,16,26H,11-12H2,1-2H3,(H,34,39)(H,35,38)/t16-,26-/m1/s1
InChIKeyHZHJARFYLIXSPY-AKJBCIBTSA-N
XLogP4.25
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.55
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5R)-2-(5-fluoro-2-methyl-4-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-(5-fluoro-2-methyl-4-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?
The IUPAC name of (5R)-2-(5-fluoro-2-methyl-4-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 167529134) is (5R)-2-(5-fluoro-2-methyl-4-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.
What is the SMILES notation for (5R)-2-(5-fluoro-2-methyl-4-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?
The canonical SMILES for (5R)-2-(5-fluoro-2-methyl-4-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 is Cc1cc(-c2nn3c(c2C(=O)N[C@H]2N=C(c4ccccc4)c4cccc(F)c4NC2=O)O[C@H](C)CC3)c(F)cn1.
What is the InChIKey of (5R)-2-(5-fluoro-2-methyl-4-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?
The InChIKey is HZHJARFYLIXSPY-AKJBCIBTSA-N. The full InChI is InChI=1S/C29H24F2N6O3/c1-15-13-19(21(31)14-32-15)25-22(29-37(36-25)12-11-16(2)40-29)27(38)35-26-28(39)34-24-18(9-6-10-20(24)30)23(33-26)17-7-4-3-5-8-17/h3-10,13-14,16,26H,11-12H2,1-2H3,(H,34,39)(H,35,38)/t16-,26-/m1/s1.
What are the key properties of (5R)-2-(5-fluoro-2-methyl-4-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?
(5R)-2-(5-fluoro-2-methyl-4-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 has a molecular weight of 542.55 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-(5-fluoro-2-methyl-4-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 is sourced from PubChem (CID 167529134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).