N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)adamantane-1-carboxamide

C25H26N2O3 — CID 18571312

IUPACN-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)adamantane-1-carboxamide
SMILESCN1C(=O)c2cc(NC(=O)C34CC5CC(CC(C5)C3)C4)ccc2Oc2ccccc21
InChIInChI=1S/C25H26N2O3/c1-27-20-4-2-3-5-22(20)30-21-7-6-18(11-19(21)23(27)28)26-24(29)25-12-15-8-16(13-25)10-17(9-15)14-25/h2-7,11,15-17H,8-10,12-14H2,1H3,(H,26,29)
InChIKeyPCBNSJSHXIHJMP-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.22
Rot. Bonds2

About N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)adamantane-1-carboxamide

N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)adamantane-1-carboxamide (PubChem CID 18571312) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)adamantane-1-carboxamide
PubChem CID18571312
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC NameN-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)adamantane-1-carboxamide
SMILESCN1C(=O)c2cc(NC(=O)C34CC5CC(CC(C5)C3)C4)ccc2Oc2ccccc21
InChIInChI=1S/C25H26N2O3/c1-27-20-4-2-3-5-22(20)30-21-7-6-18(11-19(21)23(27)28)26-24(29)25-12-15-8-16(13-25)10-17(9-15)14-25/h2-7,11,15-17H,8-10,12-14H2,1H3,(H,26,29)
InChIKeyPCBNSJSHXIHJMP-UHFFFAOYSA-N
XLogP5.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)adamantane-1-carboxamide?
The IUPAC name of N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)adamantane-1-carboxamide (CID 18571312) is N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)adamantane-1-carboxamide?
The canonical SMILES for N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)adamantane-1-carboxamide is CN1C(=O)c2cc(NC(=O)C34CC5CC(CC(C5)C3)C4)ccc2Oc2ccccc21.
What is the InChIKey of N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)adamantane-1-carboxamide?
The InChIKey is PCBNSJSHXIHJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-27-20-4-2-3-5-22(20)30-21-7-6-18(11-19(21)23(27)28)26-24(29)25-12-15-8-16(13-25)10-17(9-15)14-25/h2-7,11,15-17H,8-10,12-14H2,1H3,(H,26,29).
What are the key properties of N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)adamantane-1-carboxamide?
N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)adamantane-1-carboxamide has a molecular weight of 402.49 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)adamantane-1-carboxamide is sourced from PubChem (CID 18571312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).