1-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide

C19H19F3N4O4 — CID 140764897

IUPAC1-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](n2nc(C(N)=O)c3c2COC(CC(F)(F)F)C3)COc2ccccc21
InChIInChI=1S/C19H19F3N4O4/c1-25-12-4-2-3-5-15(12)30-9-14(18(25)28)26-13-8-29-10(7-19(20,21)22)6-11(13)16(24-26)17(23)27/h2-5,10,14H,6-9H2,1H3,(H2,23,27)/t10?,14-/m0/s1
InChIKeyPFDORKPCOIXEFO-SBNLOKMTSA-N
MW424.38 g/mol
LogP1.97
Rot. Bonds3

About 1-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide

1-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide (PubChem CID 140764897) has the molecular formula C19H19F3N4O4 and a molecular weight of 424.38 g/mol. Its IUPAC name is 1-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
PubChem CID140764897
Molecular FormulaC19H19F3N4O4
Molecular Weight424.38 g/mol
Exact Mass424.14
IUPAC Name1-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](n2nc(C(N)=O)c3c2COC(CC(F)(F)F)C3)COc2ccccc21
InChIInChI=1S/C19H19F3N4O4/c1-25-12-4-2-3-5-15(12)30-9-14(18(25)28)26-13-8-29-10(7-19(20,21)22)6-11(13)16(24-26)17(23)27/h2-5,10,14H,6-9H2,1H3,(H2,23,27)/t10?,14-/m0/s1
InChIKeyPFDORKPCOIXEFO-SBNLOKMTSA-N
XLogP1.97
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide with MolForge

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Related Compounds

4-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridine-3-carboxamide
CID 140764640
5-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide
CID 140764722
(3S)-3-(3-acetyl-2-benzyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 140938981
2-chloro-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide
CID 146094463
(3S)-3-(2-benzyl-3-chloro-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135309128
N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-(trifluoromethyl)triazolo[1,5-a]pyridine-3-carboxamide
CID 140764657
(3S)-3-[2-benzyl-3-(hydroxymethyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135308916
5-methyl-3-(7-oxo-4,5-dihydro-1H-pyrazolo[5,4-c]pyridin-6-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135309000
(3S)-3-[[hydroxy-[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]methyl]amino]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 130316983
(3S)-3-(2-benzyl-3-bromo-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135309104
N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-6-(trifluoromethyl)imidazo[1,5-a]pyridine-3-carboxamide
CID 140764830
(3S)-3-[2-[(2,6-difluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135308925

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide?
The IUPAC name of 1-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide (CID 140764897) is 1-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide is CN1C(=O)[C@@H](n2nc(C(N)=O)c3c2COC(CC(F)(F)F)C3)COc2ccccc21.
What is the InChIKey of 1-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide?
The InChIKey is PFDORKPCOIXEFO-SBNLOKMTSA-N. The full InChI is InChI=1S/C19H19F3N4O4/c1-25-12-4-2-3-5-15(12)30-9-14(18(25)28)26-13-8-29-10(7-19(20,21)22)6-11(13)16(24-26)17(23)27/h2-5,10,14H,6-9H2,1H3,(H2,23,27)/t10?,14-/m0/s1.
What are the key properties of 1-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide?
1-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide has a molecular weight of 424.38 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide is sourced from PubChem (CID 140764897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).