6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzoxazepine-3-carboxamide

C19H14N4O3 — CID 118373646

IUPAC6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
SMILESO=C(NCc1cncnc1)c1ccc2c(c1)NC(=O)c1ccccc1O2
InChIInChI=1S/C19H14N4O3/c24-18(22-10-12-8-20-11-21-9-12)13-5-6-17-15(7-13)23-19(25)14-3-1-2-4-16(14)26-17/h1-9,11H,10H2,(H,22,24)(H,23,25)
InChIKeyAXNQKSWTDKGSSN-UHFFFAOYSA-N
MW346.35 g/mol
LogP2.76
Rot. Bonds3

About 6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzoxazepine-3-carboxamide

6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzoxazepine-3-carboxamide (PubChem CID 118373646) has the molecular formula C19H14N4O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzoxazepine-3-carboxamide.

Molecular Properties

Compound Name6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
PubChem CID118373646
Molecular FormulaC19H14N4O3
Molecular Weight346.35 g/mol
Exact Mass346.11
IUPAC Name6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
SMILESO=C(NCc1cncnc1)c1ccc2c(c1)NC(=O)c1ccccc1O2
InChIInChI=1S/C19H14N4O3/c24-18(22-10-12-8-20-11-21-9-12)13-5-6-17-15(7-13)23-19(25)14-3-1-2-4-16(14)26-17/h1-9,11H,10H2,(H,22,24)(H,23,25)
InChIKeyAXNQKSWTDKGSSN-UHFFFAOYSA-N
XLogP2.76
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 126696861
N-[[3-[(3-hydroxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 126716799
N-[[3-(4-hydroxyphenyl)sulfanylphenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 126716796
N-[[2-(4-aminooxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 140907516
N-[[2-(3,5-difluoro-4-hydroxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 137170118
6-oxo-N-[[2-(2-oxo-1H-pyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 126719518
tert-butyl N-[[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate
CID 126719717
N-[[2-[2-(oxan-2-yloxy)ethoxy]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 135323488
6-oxo-N-[[2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 126719618
11-methyl-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzodiazepine-3-carboxamide
CID 118373599
N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4167770
3-bromo-5H-benzo[b][1,4]benzoxazepin-6-one
CID 57485433

Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?
The IUPAC name of 6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzoxazepine-3-carboxamide (CID 118373646) is 6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzoxazepine-3-carboxamide.
What is the SMILES notation for 6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?
The canonical SMILES for 6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzoxazepine-3-carboxamide is O=C(NCc1cncnc1)c1ccc2c(c1)NC(=O)c1ccccc1O2.
What is the InChIKey of 6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?
The InChIKey is AXNQKSWTDKGSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3/c24-18(22-10-12-8-20-11-21-9-12)13-5-6-17-15(7-13)23-19(25)14-3-1-2-4-16(14)26-17/h1-9,11H,10H2,(H,22,24)(H,23,25).
What are the key properties of 6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?
6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzoxazepine-3-carboxamide has a molecular weight of 346.35 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzoxazepine-3-carboxamide is sourced from PubChem (CID 118373646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).