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

C19H22FN5O3 — CID 175942738

IUPACN-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
SMILES[2H]N(C(=O)c1nc2n(n1)C(C(C)C)CC2)[C@H]1COc2cc(C)cc(F)c2NC1=O
InChIInChI=1S/C19H22FN5O3/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/h6-7,9,12-13H,4-5,8H2,1-3H3,(H,21,27)(H,23,26)/t12-,13?/m0/s1/i/hD
InChIKeyYLOHQMKVLMBRKO-HHCOMCMMSA-N
MW388.42 g/mol
LogP2.00
Rot. Bonds3

About 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

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 (PubChem CID 175942738) has the molecular formula C19H22FN5O3 and a molecular weight of 388.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID175942738
Molecular FormulaC19H22FN5O3
Molecular Weight388.42 g/mol
Exact Mass388.18
IUPAC NameN-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
SMILES[2H]N(C(=O)c1nc2n(n1)C(C(C)C)CC2)[C@H]1COc2cc(C)cc(F)c2NC1=O
InChIInChI=1S/C19H22FN5O3/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/h6-7,9,12-13H,4-5,8H2,1-3H3,(H,21,27)(H,23,26)/t12-,13?/m0/s1/i/hD
InChIKeyYLOHQMKVLMBRKO-HHCOMCMMSA-N
XLogP2.00
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]N(C(=O)c1nc2n(n1)C(C(C)C)CC2)[C@H]1COc2cc(C)cc(F)c2NC1=O.
What is the InChIKey of 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?
The InChIKey is YLOHQMKVLMBRKO-HHCOMCMMSA-N. The full InChI is InChI=1S/C19H22FN5O3/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/h6-7,9,12-13H,4-5,8H2,1-3H3,(H,21,27)(H,23,26)/t12-,13?/m0/s1/i/hD.
What are the key properties of 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?
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 has a molecular weight of 388.42 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175942738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).