5-[[(6bR)-1-[[[3-(1-aminocyclopropyl)-5-(trifluoromethyl)phenyl]methylamino]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C29H27F3N4O3 — CID 144764381

IUPAC5-[[(6bR)-1-[[[3-(1-aminocyclopropyl)-5-(trifluoromethyl)phenyl]methylamino]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESNC1(c2cc(CNCC3C4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H27F3N4O3/c30-29(31,32)17-10-15(9-16(11-17)28(33)6-7-28)13-34-14-21-25-20-12-18(1-3-22(20)39-26(21)25)38-23-5-8-35-27-19(23)2-4-24(37)36-27/h1,3,5,8-12,21,25-26,34H,2,4,6-7,13-14,33H2,(H,35,36,37)/t21?,25-,26?/m0/s1
InChIKeyIPSNCBANFPZOOW-DOTRQFKVSA-N
MW536.55 g/mol
LogP4.99
Rot. Bonds7

About 5-[[(6bR)-1-[[[3-(1-aminocyclopropyl)-5-(trifluoromethyl)phenyl]methylamino]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

5-[[(6bR)-1-[[[3-(1-aminocyclopropyl)-5-(trifluoromethyl)phenyl]methylamino]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 144764381) has the molecular formula C29H27F3N4O3 and a molecular weight of 536.55 g/mol. Its IUPAC name is 5-[[(6bR)-1-[[[3-(1-aminocyclopropyl)-5-(trifluoromethyl)phenyl]methylamino]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name5-[[(6bR)-1-[[[3-(1-aminocyclopropyl)-5-(trifluoromethyl)phenyl]methylamino]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID144764381
Molecular FormulaC29H27F3N4O3
Molecular Weight536.55 g/mol
Exact Mass536.20
IUPAC Name5-[[(6bR)-1-[[[3-(1-aminocyclopropyl)-5-(trifluoromethyl)phenyl]methylamino]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESNC1(c2cc(CNCC3C4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H27F3N4O3/c30-29(31,32)17-10-15(9-16(11-17)28(33)6-7-28)13-34-14-21-25-20-12-18(1-3-22(20)39-26(21)25)38-23-5-8-35-27-19(23)2-4-24(37)36-27/h1,3,5,8-12,21,25-26,34H,2,4,6-7,13-14,33H2,(H,35,36,37)/t21?,25-,26?/m0/s1
InChIKeyIPSNCBANFPZOOW-DOTRQFKVSA-N
XLogP4.99
TPSA98.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.55
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[[(6bR)-1-[[[3-(1-aminocyclopropyl)-5-(trifluoromethyl)phenyl]methylamino]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(6bR)-1-[[[3-(1-aminocyclopropyl)-5-(trifluoromethyl)phenyl]methylamino]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 5-[[(6bR)-1-[[[3-(1-aminocyclopropyl)-5-(trifluoromethyl)phenyl]methylamino]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 144764381) is 5-[[(6bR)-1-[[[3-(1-aminocyclopropyl)-5-(trifluoromethyl)phenyl]methylamino]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 5-[[(6bR)-1-[[[3-(1-aminocyclopropyl)-5-(trifluoromethyl)phenyl]methylamino]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 5-[[(6bR)-1-[[[3-(1-aminocyclopropyl)-5-(trifluoromethyl)phenyl]methylamino]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is NC1(c2cc(CNCC3C4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 5-[[(6bR)-1-[[[3-(1-aminocyclopropyl)-5-(trifluoromethyl)phenyl]methylamino]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is IPSNCBANFPZOOW-DOTRQFKVSA-N. The full InChI is InChI=1S/C29H27F3N4O3/c30-29(31,32)17-10-15(9-16(11-17)28(33)6-7-28)13-34-14-21-25-20-12-18(1-3-22(20)39-26(21)25)38-23-5-8-35-27-19(23)2-4-24(37)36-27/h1,3,5,8-12,21,25-26,34H,2,4,6-7,13-14,33H2,(H,35,36,37)/t21?,25-,26?/m0/s1.
What are the key properties of 5-[[(6bR)-1-[[[3-(1-aminocyclopropyl)-5-(trifluoromethyl)phenyl]methylamino]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
5-[[(6bR)-1-[[[3-(1-aminocyclopropyl)-5-(trifluoromethyl)phenyl]methylamino]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 536.55 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6bR)-1-[[[3-(1-aminocyclopropyl)-5-(trifluoromethyl)phenyl]methylamino]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 144764381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).