6-[[[2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxyethyl]amino]-hydroxymethyl]-8-methoxy-1H-quinolin-2-one

C30H27F4N3O5 — CID 166672552

IUPAC6-[[[2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxyethyl]amino]-hydroxymethyl]-8-methoxy-1H-quinolin-2-one
SMILESCOc1cc(C(O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@H]3C(F)(F)F)C2CC2)cc2ccc(=O)[nH]c12
InChIInChI=1S/C30H27F4N3O5/c1-41-22-11-17(10-16-4-9-24(38)37-25(16)22)28(39)35-14-29(40,18-5-6-18)23-12-20-21(30(32,33)34)13-42-27(20)26(36-23)15-2-7-19(31)8-3-15/h2-4,7-12,18,21,28,35,39-40H,5-6,13-14H2,1H3,(H,37,38)/t21-,28?,29?/m1/s1
InChIKeyNIAVBPWLKSODIZ-PQLMJIFMSA-N
MW585.55 g/mol
LogP4.65
Rot. Bonds8

About 6-[[[2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxyethyl]amino]-hydroxymethyl]-8-methoxy-1H-quinolin-2-one

6-[[[2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxyethyl]amino]-hydroxymethyl]-8-methoxy-1H-quinolin-2-one (PubChem CID 166672552) has the molecular formula C30H27F4N3O5 and a molecular weight of 585.55 g/mol. Its IUPAC name is 6-[[[2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxyethyl]amino]-hydroxymethyl]-8-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[[[2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxyethyl]amino]-hydroxymethyl]-8-methoxy-1H-quinolin-2-one
PubChem CID166672552
Molecular FormulaC30H27F4N3O5
Molecular Weight585.55 g/mol
Exact Mass585.19
IUPAC Name6-[[[2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxyethyl]amino]-hydroxymethyl]-8-methoxy-1H-quinolin-2-one
SMILESCOc1cc(C(O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@H]3C(F)(F)F)C2CC2)cc2ccc(=O)[nH]c12
InChIInChI=1S/C30H27F4N3O5/c1-41-22-11-17(10-16-4-9-24(38)37-25(16)22)28(39)35-14-29(40,18-5-6-18)23-12-20-21(30(32,33)34)13-42-27(20)26(36-23)15-2-7-19(31)8-3-15/h2-4,7-12,18,21,28,35,39-40H,5-6,13-14H2,1H3,(H,37,38)/t21-,28?,29?/m1/s1
InChIKeyNIAVBPWLKSODIZ-PQLMJIFMSA-N
XLogP4.65
TPSA116.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.55
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-[[[2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxyethyl]amino]-hydroxymethyl]-8-methoxy-1H-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[[2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxyethyl]amino]-hydroxymethyl]-8-methoxy-1H-quinolin-2-one?
The IUPAC name of 6-[[[2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxyethyl]amino]-hydroxymethyl]-8-methoxy-1H-quinolin-2-one (CID 166672552) is 6-[[[2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxyethyl]amino]-hydroxymethyl]-8-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 6-[[[2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxyethyl]amino]-hydroxymethyl]-8-methoxy-1H-quinolin-2-one?
The canonical SMILES for 6-[[[2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxyethyl]amino]-hydroxymethyl]-8-methoxy-1H-quinolin-2-one is COc1cc(C(O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@H]3C(F)(F)F)C2CC2)cc2ccc(=O)[nH]c12.
What is the InChIKey of 6-[[[2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxyethyl]amino]-hydroxymethyl]-8-methoxy-1H-quinolin-2-one?
The InChIKey is NIAVBPWLKSODIZ-PQLMJIFMSA-N. The full InChI is InChI=1S/C30H27F4N3O5/c1-41-22-11-17(10-16-4-9-24(38)37-25(16)22)28(39)35-14-29(40,18-5-6-18)23-12-20-21(30(32,33)34)13-42-27(20)26(36-23)15-2-7-19(31)8-3-15/h2-4,7-12,18,21,28,35,39-40H,5-6,13-14H2,1H3,(H,37,38)/t21-,28?,29?/m1/s1.
What are the key properties of 6-[[[2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxyethyl]amino]-hydroxymethyl]-8-methoxy-1H-quinolin-2-one?
6-[[[2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxyethyl]amino]-hydroxymethyl]-8-methoxy-1H-quinolin-2-one has a molecular weight of 585.55 g/mol, XLogP of 4.65, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxyethyl]amino]-hydroxymethyl]-8-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 166672552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).