N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide

C27H21N3O4 — CID 126696861

IUPACN-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
SMILESO=C(NCc1ccc(Cc2ccc(O)cc2)nc1)c1ccc2c(c1)NC(=O)c1ccccc1O2
InChIInChI=1S/C27H21N3O4/c31-21-10-6-17(7-11-21)13-20-9-5-18(15-28-20)16-29-26(32)19-8-12-25-23(14-19)30-27(33)22-3-1-2-4-24(22)34-25/h1-12,14-15,31H,13,16H2,(H,29,32)(H,30,33)
InChIKeyNXHGODWYHWSUKP-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.67
Rot. Bonds5

About N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide

N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide (PubChem CID 126696861) has the molecular formula C27H21N3O4 and a molecular weight of 451.48 g/mol. Its IUPAC name is N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide.

Molecular Properties

Compound NameN-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
PubChem CID126696861
Molecular FormulaC27H21N3O4
Molecular Weight451.48 g/mol
Exact Mass451.15
IUPAC NameN-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
SMILESO=C(NCc1ccc(Cc2ccc(O)cc2)nc1)c1ccc2c(c1)NC(=O)c1ccccc1O2
InChIInChI=1S/C27H21N3O4/c31-21-10-6-17(7-11-21)13-20-9-5-18(15-28-20)16-29-26(32)19-8-12-25-23(14-19)30-27(33)22-3-1-2-4-24(22)34-25/h1-12,14-15,31H,13,16H2,(H,29,32)(H,30,33)
InChIKeyNXHGODWYHWSUKP-UHFFFAOYSA-N
XLogP4.67
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?
The IUPAC name of N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide (CID 126696861) is N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide.
What is the SMILES notation for N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?
The canonical SMILES for N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide is O=C(NCc1ccc(Cc2ccc(O)cc2)nc1)c1ccc2c(c1)NC(=O)c1ccccc1O2.
What is the InChIKey of N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?
The InChIKey is NXHGODWYHWSUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4/c31-21-10-6-17(7-11-21)13-20-9-5-18(15-28-20)16-29-26(32)19-8-12-25-23(14-19)30-27(33)22-3-1-2-4-24(22)34-25/h1-12,14-15,31H,13,16H2,(H,29,32)(H,30,33).
What are the key properties of N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?
N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide has a molecular weight of 451.48 g/mol, XLogP of 4.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide is sourced from PubChem (CID 126696861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).