2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-dimethylpyridine-3-carboxamide

C27H32N6O2 — CID 59586301

IUPAC2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-dimethylpyridine-3-carboxamide
SMILESCN(C)C(=O)c1cc(-c2ccc3c(c2)CN(c2ncnc4c2CC(C)(C)CC4)CCO3)cnc1N
InChIInChI=1S/C27H32N6O2/c1-27(2)8-7-22-21(13-27)25(31-16-30-22)33-9-10-35-23-6-5-17(11-19(23)15-33)18-12-20(24(28)29-14-18)26(34)32(3)4/h5-6,11-12,14,16H,7-10,13,15H2,1-4H3,(H2,28,29)
InChIKeyNKXBLOYLRZAAOO-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.74
Rot. Bonds3

About 2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-dimethylpyridine-3-carboxamide

2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 59586301) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-dimethylpyridine-3-carboxamide
PubChem CID59586301
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-dimethylpyridine-3-carboxamide
SMILESCN(C)C(=O)c1cc(-c2ccc3c(c2)CN(c2ncnc4c2CC(C)(C)CC4)CCO3)cnc1N
InChIInChI=1S/C27H32N6O2/c1-27(2)8-7-22-21(13-27)25(31-16-30-22)33-9-10-35-23-6-5-17(11-19(23)15-33)18-12-20(24(28)29-14-18)26(34)32(3)4/h5-6,11-12,14,16H,7-10,13,15H2,1-4H3,(H2,28,29)
InChIKeyNKXBLOYLRZAAOO-UHFFFAOYSA-N
XLogP3.74
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-dimethylpyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-dimethylpyridine-3-carboxamide?
The IUPAC name of 2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-dimethylpyridine-3-carboxamide (CID 59586301) is 2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-dimethylpyridine-3-carboxamide?
The canonical SMILES for 2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-dimethylpyridine-3-carboxamide is CN(C)C(=O)c1cc(-c2ccc3c(c2)CN(c2ncnc4c2CC(C)(C)CC4)CCO3)cnc1N.
What is the InChIKey of 2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-dimethylpyridine-3-carboxamide?
The InChIKey is NKXBLOYLRZAAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-27(2)8-7-22-21(13-27)25(31-16-30-22)33-9-10-35-23-6-5-17(11-19(23)15-33)18-12-20(24(28)29-14-18)26(34)32(3)4/h5-6,11-12,14,16H,7-10,13,15H2,1-4H3,(H2,28,29).
What are the key properties of 2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-dimethylpyridine-3-carboxamide?
2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 59586301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).