4-amino-N-[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]-7-fluoro-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide

C21H17BrFN3O3 — CID 164866910

IUPAC4-amino-N-[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]-7-fluoro-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
SMILESCN(C(=O)c1cc2c3c(c(N)nc2cc1F)COC3)[C@@H]1COc2cc(Br)ccc21
InChIInChI=1S/C21H17BrFN3O3/c1-26(18-9-29-19-4-10(22)2-3-11(18)19)21(27)13-5-12-14-7-28-8-15(14)20(24)25-17(12)6-16(13)23/h2-6,18H,7-9H2,1H3,(H2,24,25)/t18-/m1/s1
InChIKeyJVJWRCYFAQDVBC-GOSISDBHSA-N
MW458.29 g/mol
LogP3.95
Rot. Bonds2

About 4-amino-N-[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]-7-fluoro-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide

4-amino-N-[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]-7-fluoro-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide (PubChem CID 164866910) has the molecular formula C21H17BrFN3O3 and a molecular weight of 458.29 g/mol. Its IUPAC name is 4-amino-N-[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]-7-fluoro-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]-7-fluoro-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
PubChem CID164866910
Molecular FormulaC21H17BrFN3O3
Molecular Weight458.29 g/mol
Exact Mass457.04
IUPAC Name4-amino-N-[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]-7-fluoro-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
SMILESCN(C(=O)c1cc2c3c(c(N)nc2cc1F)COC3)[C@@H]1COc2cc(Br)ccc21
InChIInChI=1S/C21H17BrFN3O3/c1-26(18-9-29-19-4-10(22)2-3-11(18)19)21(27)13-5-12-14-7-28-8-15(14)20(24)25-17(12)6-16(13)23/h2-6,18H,7-9H2,1H3,(H2,24,25)/t18-/m1/s1
InChIKeyJVJWRCYFAQDVBC-GOSISDBHSA-N
XLogP3.95
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.29
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-amino-N-[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]-7-fluoro-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]-7-fluoro-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
The IUPAC name of 4-amino-N-[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]-7-fluoro-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide (CID 164866910) is 4-amino-N-[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]-7-fluoro-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]-7-fluoro-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
The canonical SMILES for 4-amino-N-[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]-7-fluoro-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide is CN(C(=O)c1cc2c3c(c(N)nc2cc1F)COC3)[C@@H]1COc2cc(Br)ccc21.
What is the InChIKey of 4-amino-N-[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]-7-fluoro-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
The InChIKey is JVJWRCYFAQDVBC-GOSISDBHSA-N. The full InChI is InChI=1S/C21H17BrFN3O3/c1-26(18-9-29-19-4-10(22)2-3-11(18)19)21(27)13-5-12-14-7-28-8-15(14)20(24)25-17(12)6-16(13)23/h2-6,18H,7-9H2,1H3,(H2,24,25)/t18-/m1/s1.
What are the key properties of 4-amino-N-[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]-7-fluoro-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
4-amino-N-[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]-7-fluoro-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide has a molecular weight of 458.29 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]-7-fluoro-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide is sourced from PubChem (CID 164866910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).