N-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phosphanylmethyl)-4H-pyrazole-3-carboxamide

C19H21N4O4P — CID 163690868

IUPACN-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phosphanylmethyl)-4H-pyrazole-3-carboxamide
SMILESCOCC#Cc1ccc2c(c1)N(C)C(=O)[C@@H](NC(=O)C1=NN=C(CP)C1)CO2
InChIInChI=1S/C19H21N4O4P/c1-23-16-8-12(4-3-7-26-2)5-6-17(16)27-10-15(19(23)25)20-18(24)14-9-13(11-28)21-22-14/h5-6,8,15H,7,9-11,28H2,1-2H3,(H,20,24)/t15-/m0/s1
InChIKeyICJLHKKUKLULDW-HNNXBMFYSA-N
MW400.38 g/mol
LogP0.60
Rot. Bonds4

About N-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phosphanylmethyl)-4H-pyrazole-3-carboxamide

N-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phosphanylmethyl)-4H-pyrazole-3-carboxamide (PubChem CID 163690868) has the molecular formula C19H21N4O4P and a molecular weight of 400.38 g/mol. Its IUPAC name is N-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phosphanylmethyl)-4H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phosphanylmethyl)-4H-pyrazole-3-carboxamide
PubChem CID163690868
Molecular FormulaC19H21N4O4P
Molecular Weight400.38 g/mol
Exact Mass400.13
IUPAC NameN-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phosphanylmethyl)-4H-pyrazole-3-carboxamide
SMILESCOCC#Cc1ccc2c(c1)N(C)C(=O)[C@@H](NC(=O)C1=NN=C(CP)C1)CO2
InChIInChI=1S/C19H21N4O4P/c1-23-16-8-12(4-3-7-26-2)5-6-17(16)27-10-15(19(23)25)20-18(24)14-9-13(11-28)21-22-14/h5-6,8,15H,7,9-11,28H2,1-2H3,(H,20,24)/t15-/m0/s1
InChIKeyICJLHKKUKLULDW-HNNXBMFYSA-N
XLogP0.60
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-benzyl-N-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4H-pyrazole-3-carboxamide
CID 163516524
5-benzyl-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-2H-triazolo[4,5-h][1,5]benzoxazepin-7-yl]-4H-pyrazole-3-carboxamide
CID 158391094
5-benzyl-N-[(3S)-5-methyl-7-[3-(methylamino)prop-1-ynyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 166874254
3-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide
CID 172636670
3-benzyl-N-[(3S)-5-methyl-4-oxo-7-(3-pyrrolidin-1-ylprop-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide
CID 172636662
1-benzyl-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 146226031
(7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamic acid
CID 90345137
N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(2,3,4,5,6-pentahydroxyphenoxy)pyridine-2-carboxamide
CID 156648236
1-benzyl-N-[7-(3,3-dimethylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 146225860
N-[5-methyl-4-oxo-7-[4,4,4-trideuterio-3-hydroxy-3-(trideuteriomethyl)but-1-ynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-phenoxypyridine-2-carboxamide
CID 155657519
5-fluoro-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(propan-2-ylamino)pyridine-2-carboxamide
CID 176904636
N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1-methylpyrazol-4-yl)oxypyridine-2-carboxamide
CID 172710494

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phosphanylmethyl)-4H-pyrazole-3-carboxamide?
The IUPAC name of N-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phosphanylmethyl)-4H-pyrazole-3-carboxamide (CID 163690868) is N-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phosphanylmethyl)-4H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phosphanylmethyl)-4H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phosphanylmethyl)-4H-pyrazole-3-carboxamide is COCC#Cc1ccc2c(c1)N(C)C(=O)[C@@H](NC(=O)C1=NN=C(CP)C1)CO2.
What is the InChIKey of N-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phosphanylmethyl)-4H-pyrazole-3-carboxamide?
The InChIKey is ICJLHKKUKLULDW-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21N4O4P/c1-23-16-8-12(4-3-7-26-2)5-6-17(16)27-10-15(19(23)25)20-18(24)14-9-13(11-28)21-22-14/h5-6,8,15H,7,9-11,28H2,1-2H3,(H,20,24)/t15-/m0/s1.
What are the key properties of N-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phosphanylmethyl)-4H-pyrazole-3-carboxamide?
N-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phosphanylmethyl)-4H-pyrazole-3-carboxamide has a molecular weight of 400.38 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phosphanylmethyl)-4H-pyrazole-3-carboxamide is sourced from PubChem (CID 163690868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).