(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

C29H25FN6O4 — CID 166939103

IUPAC(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
SMILESCOc1cc(-c2nn3c(c2C(=O)N[C@H]2N=C(c4ccccc4)c4cccc(F)c4NC2=O)O[C@H](C)CC3)ccn1
InChIInChI=1S/C29H25FN6O4/c1-16-12-14-36-29(40-16)22(24(35-36)18-11-13-31-21(15-18)39-2)27(37)34-26-28(38)33-25-19(9-6-10-20(25)30)23(32-26)17-7-4-3-5-8-17/h3-11,13,15-16,26H,12,14H2,1-2H3,(H,33,38)(H,34,37)/t16-,26-/m1/s1
InChIKeyQLTMNSNTSIXGJQ-AKJBCIBTSA-N
MW540.56 g/mol
LogP3.81
Rot. Bonds5

About (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

(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 (PubChem CID 166939103) has the molecular formula C29H25FN6O4 and a molecular weight of 540.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166939103
Molecular FormulaC29H25FN6O4
Molecular Weight540.56 g/mol
Exact Mass540.19
IUPAC Name(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
SMILESCOc1cc(-c2nn3c(c2C(=O)N[C@H]2N=C(c4ccccc4)c4cccc(F)c4NC2=O)O[C@H](C)CC3)ccn1
InChIInChI=1S/C29H25FN6O4/c1-16-12-14-36-29(40-16)22(24(35-36)18-11-13-31-21(15-18)39-2)27(37)34-26-28(38)33-25-19(9-6-10-20(25)30)23(32-26)17-7-4-3-5-8-17/h3-11,13,15-16,26H,12,14H2,1-2H3,(H,33,38)(H,34,37)/t16-,26-/m1/s1
InChIKeyQLTMNSNTSIXGJQ-AKJBCIBTSA-N
XLogP3.81
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.56
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(-c2nn3c(c2C(=O)N[C@H]2N=C(c4ccccc4)c4cccc(F)c4NC2=O)O[C@H](C)CC3)ccn1.
What is the InChIKey of (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?
The InChIKey is QLTMNSNTSIXGJQ-AKJBCIBTSA-N. The full InChI is InChI=1S/C29H25FN6O4/c1-16-12-14-36-29(40-16)22(24(35-36)18-11-13-31-21(15-18)39-2)27(37)34-26-28(38)33-25-19(9-6-10-20(25)30)23(32-26)17-7-4-3-5-8-17/h3-11,13,15-16,26H,12,14H2,1-2H3,(H,33,38)(H,34,37)/t16-,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 540.56 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166939103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).