(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

C32H27FN6O3 — CID 175427453

IUPAC(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
SMILESC[C@@H]1CCn2nc(-c3ccc4c(ccn4C)c3)c(C(=O)N[C@H]3N=C(c4ccccc4)c4cccc(F)c4NC3=O)c2O1
InChIInChI=1S/C32H27FN6O3/c1-18-13-16-39-32(42-18)25(27(37-39)21-11-12-24-20(17-21)14-15-38(24)2)30(40)36-29-31(41)35-28-22(9-6-10-23(28)33)26(34-29)19-7-4-3-5-8-19/h3-12,14-15,17-18,29H,13,16H2,1-2H3,(H,35,41)(H,36,40)/t18-,29-/m1/s1
InChIKeyQIGIXGVDYVZFKU-LDLUVENISA-N
MW562.61 g/mol
LogP4.90
Rot. Bonds4

About (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

(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 (PubChem CID 175427453) has the molecular formula C32H27FN6O3 and a molecular weight of 562.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175427453
Molecular FormulaC32H27FN6O3
Molecular Weight562.61 g/mol
Exact Mass562.21
IUPAC Name(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
SMILESC[C@@H]1CCn2nc(-c3ccc4c(ccn4C)c3)c(C(=O)N[C@H]3N=C(c4ccccc4)c4cccc(F)c4NC3=O)c2O1
InChIInChI=1S/C32H27FN6O3/c1-18-13-16-39-32(42-18)25(27(37-39)21-11-12-24-20(17-21)14-15-38(24)2)30(40)36-29-31(41)35-28-22(9-6-10-23(28)33)26(34-29)19-7-4-3-5-8-19/h3-12,14-15,17-18,29H,13,16H2,1-2H3,(H,35,41)(H,36,40)/t18-,29-/m1/s1
InChIKeyQIGIXGVDYVZFKU-LDLUVENISA-N
XLogP4.90
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.61
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 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]-5-methyl-2-(1-methylindol-5-yl)-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]-5-methyl-2-(1-methylindol-5-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide (CID 175427453) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CCn2nc(-c3ccc4c(ccn4C)c3)c(C(=O)N[C@H]3N=C(c4ccccc4)c4cccc(F)c4NC3=O)c2O1.
What is the InChIKey of (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?
The InChIKey is QIGIXGVDYVZFKU-LDLUVENISA-N. The full InChI is InChI=1S/C32H27FN6O3/c1-18-13-16-39-32(42-18)25(27(37-39)21-11-12-24-20(17-21)14-15-38(24)2)30(40)36-29-31(41)35-28-22(9-6-10-23(28)33)26(34-29)19-7-4-3-5-8-19/h3-12,14-15,17-18,29H,13,16H2,1-2H3,(H,35,41)(H,36,40)/t18-,29-/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]-5-methyl-2-(1-methylindol-5-yl)-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]-5-methyl-2-(1-methylindol-5-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide has a molecular weight of 562.61 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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]-5-methyl-2-(1-methylindol-5-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide is sourced from PubChem (CID 175427453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).