2-amino-1-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone

C17H23N5O3 — CID 156824002

IUPAC2-amino-1-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1cc2ncnc(N3CCCN(C(=O)CN)CC3)c2cc1OC
InChIInChI=1S/C17H23N5O3/c1-24-14-8-12-13(9-15(14)25-2)19-11-20-17(12)22-5-3-4-21(6-7-22)16(23)10-18/h8-9,11H,3-7,10,18H2,1-2H3
InChIKeyJFEBGRLIIHPKHX-UHFFFAOYSA-N
MW345.40 g/mol
LogP0.64
Rot. Bonds4

About 2-amino-1-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone

2-amino-1-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 156824002) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-amino-1-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID156824002
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name2-amino-1-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1cc2ncnc(N3CCCN(C(=O)CN)CC3)c2cc1OC
InChIInChI=1S/C17H23N5O3/c1-24-14-8-12-13(9-15(14)25-2)19-11-20-17(12)22-5-3-4-21(6-7-22)16(23)10-18/h8-9,11H,3-7,10,18H2,1-2H3
InChIKeyJFEBGRLIIHPKHX-UHFFFAOYSA-N
XLogP0.64
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6,7-dimethoxy-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinazoline;hydrochloride
CID 166693156
4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 86756553
6,7-dimethoxy-4-[4-[2-(sulfinatoamino)acetyl]-1,4-diazepan-1-yl]quinazoline;hydrochloride
CID 166693152
4-(6-ethoxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707631
cyclopropyl-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]methanone
CID 171691630
cyclohexyl-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]methanone
CID 72722510
4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 156823976
4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707591
N-cyclohexyl-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707685
N-(4-aminophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707383
4-(azetidin-1-yl)-6-ethyl-7-methoxyquinazoline
CID 176978917
4-(7-bromo-6-methoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 155267479

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-amino-1-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone (CID 156824002) is 2-amino-1-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone is COc1cc2ncnc(N3CCCN(C(=O)CN)CC3)c2cc1OC.
What is the InChIKey of 2-amino-1-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is JFEBGRLIIHPKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-24-14-8-12-13(9-15(14)25-2)19-11-20-17(12)22-5-3-4-21(6-7-22)16(23)10-18/h8-9,11H,3-7,10,18H2,1-2H3.
What are the key properties of 2-amino-1-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone?
2-amino-1-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 345.40 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 156824002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).