(5R)-N-[(3S)-6-fluoro-4-hydroxy-8-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide

C19H24FN5O3 — CID 163503205

IUPAC(5R)-N-[(3S)-6-fluoro-4-hydroxy-8-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
SMILESCc1cc(F)c2c(c1)OC[C@H](NC(=O)c1nc3n(n1)[C@@H](C(C)C)CC3)C(O)N2
InChIInChI=1S/C19H24FN5O3/c1-9(2)13-4-5-15-22-17(24-25(13)15)19(27)21-12-8-28-14-7-10(3)6-11(20)16(14)23-18(12)26/h6-7,9,12-13,18,23,26H,4-5,8H2,1-3H3,(H,21,27)/t12-,13+,18?/m0/s1
InChIKeyCWMKHXJNCKPPEF-DWHBWFPUSA-N
MW389.43 g/mol
LogP1.79
Rot. Bonds3

About (5R)-N-[(3S)-6-fluoro-4-hydroxy-8-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide

(5R)-N-[(3S)-6-fluoro-4-hydroxy-8-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (PubChem CID 163503205) has the molecular formula C19H24FN5O3 and a molecular weight of 389.43 g/mol. Its IUPAC name is (5R)-N-[(3S)-6-fluoro-4-hydroxy-8-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.

Molecular Properties

Compound Name(5R)-N-[(3S)-6-fluoro-4-hydroxy-8-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
PubChem CID163503205
Molecular FormulaC19H24FN5O3
Molecular Weight389.43 g/mol
Exact Mass389.19
IUPAC Name(5R)-N-[(3S)-6-fluoro-4-hydroxy-8-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
SMILESCc1cc(F)c2c(c1)OC[C@H](NC(=O)c1nc3n(n1)[C@@H](C(C)C)CC3)C(O)N2
InChIInChI=1S/C19H24FN5O3/c1-9(2)13-4-5-15-22-17(24-25(13)15)19(27)21-12-8-28-14-7-10(3)6-11(20)16(14)23-18(12)26/h6-7,9,12-13,18,23,26H,4-5,8H2,1-3H3,(H,21,27)/t12-,13+,18?/m0/s1
InChIKeyCWMKHXJNCKPPEF-DWHBWFPUSA-N
XLogP1.79
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5R)-N-[(3S)-6-fluoro-4-hydroxy-8-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide with MolForge

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Related Compounds

N-deuterio-N-[(3S)-6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
CID 175942738
(5S)-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide
CID 156678091
6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
CID 145225532
N-(6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide
CID 140764693
(5Z)-N-[(3S)-6,8-difluoro-4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]spiro[4,7-dihydro-3H-furo[3,4-b]azocine-9,1'-cyclobutane]-2-carboxamide
CID 155480860
N-[(3R)-6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 139444380
5-[(5-aminothiophen-2-yl)methyl]-N-(6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
CID 134354090
N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
CID 174219340
1-(4-fluorophenyl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 94486410
(5R,7R)-N-(4-bromo-2-fluorophenyl)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 1093974
(5S)-N-[(3S)-6,8-difluoro-9-methyl-4-oxo-3,5,8,9-tetrahydro-2H-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide
CID 155480178
6-fluoro-8-methyl-3-(1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carbonyl)-2,5-dihydro-1,3,5-benzoxadiazepin-4-one
CID 155480242

Frequently Asked Questions

What is the IUPAC name of (5R)-N-[(3S)-6-fluoro-4-hydroxy-8-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The IUPAC name of (5R)-N-[(3S)-6-fluoro-4-hydroxy-8-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (CID 163503205) is (5R)-N-[(3S)-6-fluoro-4-hydroxy-8-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.
What is the SMILES notation for (5R)-N-[(3S)-6-fluoro-4-hydroxy-8-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The canonical SMILES for (5R)-N-[(3S)-6-fluoro-4-hydroxy-8-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is Cc1cc(F)c2c(c1)OC[C@H](NC(=O)c1nc3n(n1)[C@@H](C(C)C)CC3)C(O)N2.
What is the InChIKey of (5R)-N-[(3S)-6-fluoro-4-hydroxy-8-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The InChIKey is CWMKHXJNCKPPEF-DWHBWFPUSA-N. The full InChI is InChI=1S/C19H24FN5O3/c1-9(2)13-4-5-15-22-17(24-25(13)15)19(27)21-12-8-28-14-7-10(3)6-11(20)16(14)23-18(12)26/h6-7,9,12-13,18,23,26H,4-5,8H2,1-3H3,(H,21,27)/t12-,13+,18?/m0/s1.
What are the key properties of (5R)-N-[(3S)-6-fluoro-4-hydroxy-8-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
(5R)-N-[(3S)-6-fluoro-4-hydroxy-8-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide has a molecular weight of 389.43 g/mol, XLogP of 1.79, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[(3S)-6-fluoro-4-hydroxy-8-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is sourced from PubChem (CID 163503205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).