7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C28H27N3O5 — CID 11420344

IUPAC7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCOc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)N[C@@H](C)c3ccccc3)c2cc1OC
InChIInChI=1S/C28H27N3O5/c1-18(19-7-5-4-6-8-19)30-28(32)31-13-14-35-25-15-20(9-10-23(25)31)36-24-11-12-29-22-17-27(34-3)26(33-2)16-21(22)24/h4-12,15-18H,13-14H2,1-3H3,(H,30,32)/t18-/m0/s1
InChIKeyDJNWXYTWORPJNI-SFHVURJKSA-N
MW485.54 g/mol
LogP5.71
Rot. Bonds6

About 7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide

7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 11420344) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is 7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound Name7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID11420344
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCOc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)N[C@@H](C)c3ccccc3)c2cc1OC
InChIInChI=1S/C28H27N3O5/c1-18(19-7-5-4-6-8-19)30-28(32)31-13-14-35-25-15-20(9-10-23(25)31)36-24-11-12-29-22-17-27(34-3)26(33-2)16-21(22)24/h4-12,15-18H,13-14H2,1-3H3,(H,30,32)/t18-/m0/s1
InChIKeyDJNWXYTWORPJNI-SFHVURJKSA-N
XLogP5.71
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of 7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 11420344) is 7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for 7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for 7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)N[C@@H](C)c3ccccc3)c2cc1OC.
What is the InChIKey of 7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is DJNWXYTWORPJNI-SFHVURJKSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-18(19-7-5-4-6-8-19)30-28(32)31-13-14-35-25-15-20(9-10-23(25)31)36-24-11-12-29-22-17-27(34-3)26(33-2)16-21(22)24/h4-12,15-18H,13-14H2,1-3H3,(H,30,32)/t18-/m0/s1.
What are the key properties of 7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 485.54 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 11420344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).