4-amino-7-chloro-N-[(4S)-8-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide

C23H18ClF4N3O3 — CID 164867355

About 4-amino-7-chloro-N-[(4S)-8-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide

4-amino-7-chloro-N-[(4S)-8-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide (PubChem CID 164867355) has the molecular formula C23H18ClF4N3O3 and a molecular weight of 495.86 g/mol. Its IUPAC name is 4-amino-7-chloro-N-[(4S)-8-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: 4-amino-7-chloro-N-[(4S)-8-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
• PubChem CID: 164867355
• Molecular Formula: C23H18ClF4N3O3
• Molecular Weight: 495.86 g/mol
• Exact Mass: 495.10
• IUPAC Name: 4-amino-7-chloro-N-[(4S)-8-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
• SMILES: CN(C(=O)c1cc2c3c(c(N)nc2cc1Cl)COC3)[C@@H]1COCc2c1ccc(C(F)(F)F)c2F
• InChI: InChI=1S/C23H18ClF4N3O3/c1-31(19-9-34-7-14-10(19)2-3-16(20(14)25)23(26,27)28)22(32)12-4-11-13-6-33-8-15(13)21(29)30-18(11)5-17(12)24/h2-5,19H,6-9H2,1H3,(H2,29,30)/t19-/m1/s1
• InChIKey: LMQSGRYBOMAARQ-LJQANCHMSA-N
• XLogP: 5.00
• TPSA: 77.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.86
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-chloro-N-[(4S)-8-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?

The IUPAC name of 4-amino-7-chloro-N-[(4S)-8-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide (CID 164867355) is 4-amino-7-chloro-N-[(4S)-8-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide.

What is the SMILES notation for 4-amino-7-chloro-N-[(4S)-8-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?

The canonical SMILES for 4-amino-7-chloro-N-[(4S)-8-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide is CN(C(=O)c1cc2c3c(c(N)nc2cc1Cl)COC3)[C@@H]1COCc2c1ccc(C(F)(F)F)c2F.

What is the InChIKey of 4-amino-7-chloro-N-[(4S)-8-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?

The InChIKey is LMQSGRYBOMAARQ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H18ClF4N3O3/c1-31(19-9-34-7-14-10(19)2-3-16(20(14)25)23(26,27)28)22(32)12-4-11-13-6-33-8-15(13)21(29)30-18(11)5-17(12)24/h2-5,19H,6-9H2,1H3,(H2,29,30)/t19-/m1/s1.

What are the key properties of 4-amino-7-chloro-N-[(4S)-8-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?

4-amino-7-chloro-N-[(4S)-8-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide has a molecular weight of 495.86 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-7-chloro-N-[(4S)-8-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide is sourced from PubChem (CID 164867355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).