methyl N-[6-[4-(6,6-dimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;dihydrochloride

C27H29Cl2N7O3 — CID 66820422

About methyl N-[6-[4-(6,6-dimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;dihydrochloride

methyl N-[6-[4-(6,6-dimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;dihydrochloride (PubChem CID 66820422) has the molecular formula C27H29Cl2N7O3 and a molecular weight of 570.48 g/mol. Its IUPAC name is methyl N-[6-[4-(6,6-dimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;dihydrochloride.

Molecular Properties

• Compound Name: methyl N-[6-[4-(6,6-dimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;dihydrochloride
• PubChem CID: 66820422
• Molecular Formula: C27H29Cl2N7O3
• Molecular Weight: 570.48 g/mol
• Exact Mass: 569.17
• IUPAC Name: methyl N-[6-[4-(6,6-dimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;dihydrochloride
• SMILES: COC(=O)Nc1nc2ncc(-c3ccc4c(c3)CN(c3ncnc5c3CC(C)(C)C=C5)CCO4)cc2[nH]1.Cl.Cl
• InChI: InChI=1S/C27H27N7O3.2ClH/c1-27(2)7-6-20-19(12-27)24(30-15-29-20)34-8-9-37-22-5-4-16(10-18(22)14-34)17-11-21-23(28-13-17)32-25(31-21)33-26(35)36-3;;/h4-7,10-11,13,15H,8-9,12,14H2,1-3H3,(H2,28,31,32,33,35);2*1H
• InChIKey: DBEMTBGXQVFICP-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 118.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.48
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[4-(6,6-dimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;dihydrochloride?

The IUPAC name of methyl N-[6-[4-(6,6-dimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;dihydrochloride (CID 66820422) is methyl N-[6-[4-(6,6-dimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;dihydrochloride.

What is the SMILES notation for methyl N-[6-[4-(6,6-dimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;dihydrochloride?

The canonical SMILES for methyl N-[6-[4-(6,6-dimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;dihydrochloride is COC(=O)Nc1nc2ncc(-c3ccc4c(c3)CN(c3ncnc5c3CC(C)(C)C=C5)CCO4)cc2[nH]1.Cl.Cl.

What is the InChIKey of methyl N-[6-[4-(6,6-dimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;dihydrochloride?

The InChIKey is DBEMTBGXQVFICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3.2ClH/c1-27(2)7-6-20-19(12-27)24(30-15-29-20)34-8-9-37-22-5-4-16(10-18(22)14-34)17-11-21-23(28-13-17)32-25(31-21)33-26(35)36-3;;/h4-7,10-11,13,15H,8-9,12,14H2,1-3H3,(H2,28,31,32,33,35);2*1H.

What are the key properties of methyl N-[6-[4-(6,6-dimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;dihydrochloride?

methyl N-[6-[4-(6,6-dimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;dihydrochloride has a molecular weight of 570.48 g/mol, XLogP of 5.43, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[6-[4-(6,6-dimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;dihydrochloride is sourced from PubChem (CID 66820422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).