1-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-ylidene]-λ3-iodanyl]-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea

C31H30F3IN6O4 — CID 162570278

IUPAC1-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-ylidene]-λ3-iodanyl]-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea
SMILESCCN1CCN(c2ccc(NC(=O)N/I=C3/[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H30F3IN6O4/c1-2-40-11-13-41(14-12-40)22-6-3-17(15-21(22)31(32,33)34)37-30(43)39-35-27-26-20-16-18(4-7-23(20)45-28(26)27)44-24-9-10-36-29-19(24)5-8-25(42)38-29/h3-4,6-7,9-10,15-16,26,28H,2,5,8,11-14H2,1H3,(H,36,38,42)(H2,37,39,43)/t26-,28-/m0/s1
InChIKeyRHNZVTHZBWXLSP-XCZPVHLTSA-N
MW734.52 g/mol
LogP5.66
Rot. Bonds6

About 1-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-ylidene]-λ3-iodanyl]-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea

1-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-ylidene]-λ3-iodanyl]-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea (PubChem CID 162570278) has the molecular formula C31H30F3IN6O4 and a molecular weight of 734.52 g/mol. Its IUPAC name is 1-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-ylidene]-λ3-iodanyl]-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-ylidene]-λ3-iodanyl]-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea
PubChem CID162570278
Molecular FormulaC31H30F3IN6O4
Molecular Weight734.52 g/mol
Exact Mass734.13
IUPAC Name1-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-ylidene]-λ3-iodanyl]-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea
SMILESCCN1CCN(c2ccc(NC(=O)N/I=C3/[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H30F3IN6O4/c1-2-40-11-13-41(14-12-40)22-6-3-17(15-21(22)31(32,33)34)37-30(43)39-35-27-26-20-16-18(4-7-23(20)45-28(26)27)44-24-9-10-36-29-19(24)5-8-25(42)38-29/h3-4,6-7,9-10,15-16,26,28H,2,5,8,11-14H2,1H3,(H,36,38,42)(H2,37,39,43)/t26-,28-/m0/s1
InChIKeyRHNZVTHZBWXLSP-XCZPVHLTSA-N
XLogP5.66
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.52
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea
CID 129191989
N-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methylidene]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide
CID 162568844
5-[[(1R,1aR,6bR)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1R,1aS,6bS)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;hydrochloride
CID 158705780
1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90468926
1-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 123670048
N-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethoxy)benzamide
CID 86764541
1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-[(dimethylamino)methyl]phenyl]urea
CID 90468999
1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
CID 90469402
N-[(2R,3S)-3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-2,3-dihydro-1-benzofuran-2-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide
CID 129189454
3-chloro-4-[(4-methylpiperazin-1-yl)methyl]-N-[(Z)-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-ylidene]methyl]benzamide
CID 123420866
1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(3,4-dimethoxyphenyl)urea
CID 90468703
4-[(4-ethylpiperazin-1-yl)methyl]-3-methoxy-N-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]benzamide
CID 123347150

Frequently Asked Questions

What is the IUPAC name of 1-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-ylidene]-λ3-iodanyl]-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-ylidene]-λ3-iodanyl]-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea (CID 162570278) is 1-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-ylidene]-λ3-iodanyl]-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-ylidene]-λ3-iodanyl]-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-ylidene]-λ3-iodanyl]-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea is CCN1CCN(c2ccc(NC(=O)N/I=C3/[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-ylidene]-λ3-iodanyl]-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea?
The InChIKey is RHNZVTHZBWXLSP-XCZPVHLTSA-N. The full InChI is InChI=1S/C31H30F3IN6O4/c1-2-40-11-13-41(14-12-40)22-6-3-17(15-21(22)31(32,33)34)37-30(43)39-35-27-26-20-16-18(4-7-23(20)45-28(26)27)44-24-9-10-36-29-19(24)5-8-25(42)38-29/h3-4,6-7,9-10,15-16,26,28H,2,5,8,11-14H2,1H3,(H,36,38,42)(H2,37,39,43)/t26-,28-/m0/s1.
What are the key properties of 1-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-ylidene]-λ3-iodanyl]-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea?
1-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-ylidene]-λ3-iodanyl]-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea has a molecular weight of 734.52 g/mol, XLogP of 5.66, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-ylidene]-λ3-iodanyl]-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 162570278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).