(4R)-N-[(4S)-2,2-dimethyloxan-4-yl]-1-(4,7-dimethylquinazolin-2-yl)azepan-4-amine

C23H34N4O — CID 124756093

IUPAC(4R)-N-[(4S)-2,2-dimethyloxan-4-yl]-1-(4,7-dimethylquinazolin-2-yl)azepan-4-amine
SMILESCc1ccc2c(C)nc(N3CCC[C@@H](N[C@H]4CCOC(C)(C)C4)CC3)nc2c1
InChIInChI=1S/C23H34N4O/c1-16-7-8-20-17(2)24-22(26-21(20)14-16)27-11-5-6-18(9-12-27)25-19-10-13-28-23(3,4)15-19/h7-8,14,18-19,25H,5-6,9-13,15H2,1-4H3/t18-,19+/m1/s1
InChIKeyRRZOWIFMTAXWLQ-MOPGFXCFSA-N
MW382.55 g/mol
LogP4.15
Rot. Bonds3

About (4R)-N-[(4S)-2,2-dimethyloxan-4-yl]-1-(4,7-dimethylquinazolin-2-yl)azepan-4-amine

(4R)-N-[(4S)-2,2-dimethyloxan-4-yl]-1-(4,7-dimethylquinazolin-2-yl)azepan-4-amine (PubChem CID 124756093) has the molecular formula C23H34N4O and a molecular weight of 382.55 g/mol. Its IUPAC name is (4R)-N-[(4S)-2,2-dimethyloxan-4-yl]-1-(4,7-dimethylquinazolin-2-yl)azepan-4-amine.

Molecular Properties

Compound Name(4R)-N-[(4S)-2,2-dimethyloxan-4-yl]-1-(4,7-dimethylquinazolin-2-yl)azepan-4-amine
PubChem CID124756093
Molecular FormulaC23H34N4O
Molecular Weight382.55 g/mol
Exact Mass382.27
IUPAC Name(4R)-N-[(4S)-2,2-dimethyloxan-4-yl]-1-(4,7-dimethylquinazolin-2-yl)azepan-4-amine
SMILESCc1ccc2c(C)nc(N3CCC[C@@H](N[C@H]4CCOC(C)(C)C4)CC3)nc2c1
InChIInChI=1S/C23H34N4O/c1-16-7-8-20-17(2)24-22(26-21(20)14-16)27-11-5-6-18(9-12-27)25-19-10-13-28-23(3,4)15-19/h7-8,14,18-19,25H,5-6,9-13,15H2,1-4H3/t18-,19+/m1/s1
InChIKeyRRZOWIFMTAXWLQ-MOPGFXCFSA-N
XLogP4.15
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R)-N-[(4S)-2,2-dimethyloxan-4-yl]-1-(4,7-dimethylquinazolin-2-yl)azepan-4-amine with MolForge

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Launch Full Analysis

Related Compounds

1-(6-fluoro-4-methylquinazolin-2-yl)-N-(oxan-4-yl)azepan-4-amine
CID 45222958
(4R)-1-(4,7-dimethylquinazolin-2-yl)-N-(2-phenylethyl)azepan-4-amine
CID 26344248
1-(4,7-dimethylquinazolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azepan-4-amine
CID 45237768
N-(2,2-dimethyloxan-4-yl)-1-phenylpiperidin-4-amine
CID 103904738
N-(2,2-dimethyloxan-4-yl)-1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-amine
CID 47000556
(4R)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-amine
CID 124811638
(4R)-1-(6-fluoro-4-methylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)azepan-4-amine
CID 125165033
(3R)-1-(4,7-dimethylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 42368186
1-[4-[4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl]phenyl]-5-methylpyrrolidin-2-one
CID 46988870
1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(oxan-4-ylmethyl)azepan-4-amine
CID 45168543
1-(4,7-dimethylquinazolin-2-yl)-N-[(4-phenyloxan-4-yl)methyl]piperidine-4-carboxamide
CID 42246429
2-cyclopentyl-N-[3-[4-[[(4S)-2,2-dimethyloxan-4-yl]amino]piperidin-1-yl]phenyl]acetamide
CID 26404894

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(4S)-2,2-dimethyloxan-4-yl]-1-(4,7-dimethylquinazolin-2-yl)azepan-4-amine?
The IUPAC name of (4R)-N-[(4S)-2,2-dimethyloxan-4-yl]-1-(4,7-dimethylquinazolin-2-yl)azepan-4-amine (CID 124756093) is (4R)-N-[(4S)-2,2-dimethyloxan-4-yl]-1-(4,7-dimethylquinazolin-2-yl)azepan-4-amine.
What is the SMILES notation for (4R)-N-[(4S)-2,2-dimethyloxan-4-yl]-1-(4,7-dimethylquinazolin-2-yl)azepan-4-amine?
The canonical SMILES for (4R)-N-[(4S)-2,2-dimethyloxan-4-yl]-1-(4,7-dimethylquinazolin-2-yl)azepan-4-amine is Cc1ccc2c(C)nc(N3CCC[C@@H](N[C@H]4CCOC(C)(C)C4)CC3)nc2c1.
What is the InChIKey of (4R)-N-[(4S)-2,2-dimethyloxan-4-yl]-1-(4,7-dimethylquinazolin-2-yl)azepan-4-amine?
The InChIKey is RRZOWIFMTAXWLQ-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H34N4O/c1-16-7-8-20-17(2)24-22(26-21(20)14-16)27-11-5-6-18(9-12-27)25-19-10-13-28-23(3,4)15-19/h7-8,14,18-19,25H,5-6,9-13,15H2,1-4H3/t18-,19+/m1/s1.
What are the key properties of (4R)-N-[(4S)-2,2-dimethyloxan-4-yl]-1-(4,7-dimethylquinazolin-2-yl)azepan-4-amine?
(4R)-N-[(4S)-2,2-dimethyloxan-4-yl]-1-(4,7-dimethylquinazolin-2-yl)azepan-4-amine has a molecular weight of 382.55 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(4S)-2,2-dimethyloxan-4-yl]-1-(4,7-dimethylquinazolin-2-yl)azepan-4-amine is sourced from PubChem (CID 124756093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).