4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3H-1,3-benzoxazol-2-one

C19H18N2O5 — CID 136544234

IUPAC4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3H-1,3-benzoxazol-2-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cccc3oc(=O)[nH]c13)CC2
InChIInChI=1S/C19H18N2O5/c1-24-15-8-11-6-7-21(10-12(11)9-16(15)25-2)18(22)13-4-3-5-14-17(13)20-19(23)26-14/h3-5,8-9H,6-7,10H2,1-2H3,(H,20,23)
InChIKeyIUNAWJCRQDQVTM-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.34
Rot. Bonds3

About 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3H-1,3-benzoxazol-2-one

4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3H-1,3-benzoxazol-2-one (PubChem CID 136544234) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3H-1,3-benzoxazol-2-one
PubChem CID136544234
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3H-1,3-benzoxazol-2-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cccc3oc(=O)[nH]c13)CC2
InChIInChI=1S/C19H18N2O5/c1-24-15-8-11-6-7-21(10-12(11)9-16(15)25-2)18(22)13-4-3-5-14-17(13)20-19(23)26-14/h3-5,8-9H,6-7,10H2,1-2H3,(H,20,23)
InChIKeyIUNAWJCRQDQVTM-UHFFFAOYSA-N
XLogP2.34
TPSA84.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3H-1,3-benzoxazol-2-one with MolForge

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1H-indazol-7-yl)methanone
CID 38448028
(2-bromophenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 1129388
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dimethylfuran-3-yl)methanone
CID 110855212
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(trifluoromethyl)-1H-pyridin-2-one
CID 47017393
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 38446595
1,3-benzothiazol-7-yl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 156583808
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methoxyphenyl)methanone
CID 18118711
methyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
CID 55754615
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1H-indol-2-yl)methanone
CID 27515136
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methoxy-1H-quinolin-4-one
CID 91638334
(2-chloro-4-fluorophenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 38209263

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3H-1,3-benzoxazol-2-one (CID 136544234) is 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3H-1,3-benzoxazol-2-one is COc1cc2c(cc1OC)CN(C(=O)c1cccc3oc(=O)[nH]c13)CC2.
What is the InChIKey of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is IUNAWJCRQDQVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-24-15-8-11-6-7-21(10-12(11)9-16(15)25-2)18(22)13-4-3-5-14-17(13)20-19(23)26-14/h3-5,8-9H,6-7,10H2,1-2H3,(H,20,23).
What are the key properties of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3H-1,3-benzoxazol-2-one?
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 354.36 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 136544234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).