N-tert-butyl-4-(2-phenylquinazolin-4-yl)-1,4-oxazepane-6-carboxamide

C24H28N4O2 — CID 170511876

IUPACN-tert-butyl-4-(2-phenylquinazolin-4-yl)-1,4-oxazepane-6-carboxamide
SMILESCC(C)(C)NC(=O)C1COCCN(c2nc(-c3ccccc3)nc3ccccc23)C1
InChIInChI=1S/C24H28N4O2/c1-24(2,3)27-23(29)18-15-28(13-14-30-16-18)22-19-11-7-8-12-20(19)25-21(26-22)17-9-5-4-6-10-17/h4-12,18H,13-16H2,1-3H3,(H,27,29)
InChIKeyWQXMFNUQGWZIQM-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.66
Rot. Bonds3

About N-tert-butyl-4-(2-phenylquinazolin-4-yl)-1,4-oxazepane-6-carboxamide

N-tert-butyl-4-(2-phenylquinazolin-4-yl)-1,4-oxazepane-6-carboxamide (PubChem CID 170511876) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-tert-butyl-4-(2-phenylquinazolin-4-yl)-1,4-oxazepane-6-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-(2-phenylquinazolin-4-yl)-1,4-oxazepane-6-carboxamide
PubChem CID170511876
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC NameN-tert-butyl-4-(2-phenylquinazolin-4-yl)-1,4-oxazepane-6-carboxamide
SMILESCC(C)(C)NC(=O)C1COCCN(c2nc(-c3ccccc3)nc3ccccc23)C1
InChIInChI=1S/C24H28N4O2/c1-24(2,3)27-23(29)18-15-28(13-14-30-16-18)22-19-11-7-8-12-20(19)25-21(26-22)17-9-5-4-6-10-17/h4-12,18H,13-16H2,1-3H3,(H,27,29)
InChIKeyWQXMFNUQGWZIQM-UHFFFAOYSA-N
XLogP3.66
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(2-pyridin-4-ylquinazolin-4-yl)pyrrolidine-3-carboxamide
CID 94434184
N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]quinazolin-2-yl]benzamide
CID 164610201
4-morpholin-4-yl-2-phenylquinazolin-6-ol
CID 3100191
N-tert-butyl-1-quinolin-4-ylpyrrolidine-3-carboxamide
CID 155800306
N-tert-butyl-1-(4-cyanoquinolin-2-yl)piperidine-3-carboxamide
CID 165435188
2-[1-(2-phenylquinazolin-4-yl)piperidin-3-yl]acetamide
CID 133355934
N-cyclopropyl-1-(2-thiophen-3-ylquinazolin-4-yl)piperidine-3-carboxamide
CID 49431387
4-(azepan-1-yl)-2-(4-tert-butylphenyl)quinazoline
CID 23852302
N-[1-(2-pyridin-4-ylquinazolin-4-yl)piperidin-4-yl]acetamide
CID 49431018
N-(1-methoxyethyl)-1-(2-phenylquinazolin-4-yl)pyrrolidin-3-amine
CID 90869046
N-(1-amino-2-methyl-1-oxopropan-2-yl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 56702583
2-pyridin-4-yl-4-pyrrolidin-1-ylquinazoline
CID 659763

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(2-phenylquinazolin-4-yl)-1,4-oxazepane-6-carboxamide?
The IUPAC name of N-tert-butyl-4-(2-phenylquinazolin-4-yl)-1,4-oxazepane-6-carboxamide (CID 170511876) is N-tert-butyl-4-(2-phenylquinazolin-4-yl)-1,4-oxazepane-6-carboxamide.
What is the SMILES notation for N-tert-butyl-4-(2-phenylquinazolin-4-yl)-1,4-oxazepane-6-carboxamide?
The canonical SMILES for N-tert-butyl-4-(2-phenylquinazolin-4-yl)-1,4-oxazepane-6-carboxamide is CC(C)(C)NC(=O)C1COCCN(c2nc(-c3ccccc3)nc3ccccc23)C1.
What is the InChIKey of N-tert-butyl-4-(2-phenylquinazolin-4-yl)-1,4-oxazepane-6-carboxamide?
The InChIKey is WQXMFNUQGWZIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-24(2,3)27-23(29)18-15-28(13-14-30-16-18)22-19-11-7-8-12-20(19)25-21(26-22)17-9-5-4-6-10-17/h4-12,18H,13-16H2,1-3H3,(H,27,29).
What are the key properties of N-tert-butyl-4-(2-phenylquinazolin-4-yl)-1,4-oxazepane-6-carboxamide?
N-tert-butyl-4-(2-phenylquinazolin-4-yl)-1,4-oxazepane-6-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(2-phenylquinazolin-4-yl)-1,4-oxazepane-6-carboxamide is sourced from PubChem (CID 170511876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).