ethane;5-ethyl-6-fluoro-4-[(11S,12S)-6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-11-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-amine

C37H47F4N7O — CID 176661167

IUPACethane;5-ethyl-6-fluoro-4-[(11S,12S)-6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-11-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-amine
SMILESCC.CCc1c(F)ccc2cc(N)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N[C@H](C(F)NC(F)CC)[C@@H](C)C4)c12
InChIInChI=1S/C35H41F4N7O.C2H6/c1-4-21-23(36)9-8-19-15-20(40)16-22(26(19)21)30-28(38)31-27-24(41-30)14-18(3)29(32(39)42-25(37)5-2)43-33(27)45-34(44-31)47-17-35-10-6-12-46(35)13-7-11-35;1-2/h8-9,15-16,18,25,29,32,42H,4-7,10-14,17,40H2,1-3H3,(H,43,44,45);1-2H3/t18-,25?,29-,32?;/m0./s1
InChIKeyJFQHHZIQYCBSKE-CLXLTUAWSA-N
MW681.82 g/mol
LogP7.86
Rot. Bonds9

About ethane;5-ethyl-6-fluoro-4-[(11S,12S)-6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-11-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-amine

ethane;5-ethyl-6-fluoro-4-[(11S,12S)-6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-11-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-amine (PubChem CID 176661167) has the molecular formula C37H47F4N7O and a molecular weight of 681.82 g/mol. Its IUPAC name is ethane;5-ethyl-6-fluoro-4-[(11S,12S)-6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-11-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-amine.

Molecular Properties

Compound Nameethane;5-ethyl-6-fluoro-4-[(11S,12S)-6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-11-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-amine
PubChem CID176661167
Molecular FormulaC37H47F4N7O
Molecular Weight681.82 g/mol
Exact Mass681.38
IUPAC Nameethane;5-ethyl-6-fluoro-4-[(11S,12S)-6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-11-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-amine
SMILESCC.CCc1c(F)ccc2cc(N)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N[C@H](C(F)NC(F)CC)[C@@H](C)C4)c12
InChIInChI=1S/C35H41F4N7O.C2H6/c1-4-21-23(36)9-8-19-15-20(40)16-22(26(19)21)30-28(38)31-27-24(41-30)14-18(3)29(32(39)42-25(37)5-2)43-33(27)45-34(44-31)47-17-35-10-6-12-46(35)13-7-11-35;1-2/h8-9,15-16,18,25,29,32,42H,4-7,10-14,17,40H2,1-3H3,(H,43,44,45);1-2H3/t18-,25?,29-,32?;/m0./s1
InChIKeyJFQHHZIQYCBSKE-CLXLTUAWSA-N
XLogP7.86
TPSA101.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.82
LogP ≤ 57.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze ethane;5-ethyl-6-fluoro-4-[(11S,12S)-6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-11-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-amine with MolForge

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Related Compounds

5-ethynyl-6,7-difluoro-4-[6-fluoro-12-[fluoro-(1-fluorobutylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-amine
CID 176660942
5-ethyl-6-fluoro-4-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol;fluoromethane
CID 170726576
ethanol;5-ethyl-6-fluoro-4-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-oxa-2,4,8-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol
CID 170726797
4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-3-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 167241401
tert-butyl N-[[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-methyl-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-13-yl]methyl]-N-propylcarbamate
CID 169255450
ethane;5-ethyl-4-[5-ethyl-8-fluoro-4-(3-fluoropiperazin-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol
CID 176661096
5-ethyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxy-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 170726608
3-chloro-5-[(8S)-4,6,13-trifluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-4-(trifluoromethyl)aniline;ethane
CID 176660996
4-[4-(3,5-dimethylpiperidin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 164534749
5-ethyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(hydroxymethyl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]naphthalen-2-ol
CID 170726898
tert-butyl (4S,7S,8S,9S,10R)-13-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-4,14-difluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9,10-dimethyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 176661145
4-[(4S,7S,8S,9S,10R)-4,14-difluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9,10-dimethyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
CID 176661048

Frequently Asked Questions

What is the IUPAC name of ethane;5-ethyl-6-fluoro-4-[(11S,12S)-6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-11-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-amine?
The IUPAC name of ethane;5-ethyl-6-fluoro-4-[(11S,12S)-6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-11-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-amine (CID 176661167) is ethane;5-ethyl-6-fluoro-4-[(11S,12S)-6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-11-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-amine.
What is the SMILES notation for ethane;5-ethyl-6-fluoro-4-[(11S,12S)-6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-11-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-amine?
The canonical SMILES for ethane;5-ethyl-6-fluoro-4-[(11S,12S)-6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-11-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-amine is CC.CCc1c(F)ccc2cc(N)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N[C@H](C(F)NC(F)CC)[C@@H](C)C4)c12.
What is the InChIKey of ethane;5-ethyl-6-fluoro-4-[(11S,12S)-6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-11-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-amine?
The InChIKey is JFQHHZIQYCBSKE-CLXLTUAWSA-N. The full InChI is InChI=1S/C35H41F4N7O.C2H6/c1-4-21-23(36)9-8-19-15-20(40)16-22(26(19)21)30-28(38)31-27-24(41-30)14-18(3)29(32(39)42-25(37)5-2)43-33(27)45-34(44-31)47-17-35-10-6-12-46(35)13-7-11-35;1-2/h8-9,15-16,18,25,29,32,42H,4-7,10-14,17,40H2,1-3H3,(H,43,44,45);1-2H3/t18-,25?,29-,32?;/m0./s1.
What are the key properties of ethane;5-ethyl-6-fluoro-4-[(11S,12S)-6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-11-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-amine?
ethane;5-ethyl-6-fluoro-4-[(11S,12S)-6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-11-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-amine has a molecular weight of 681.82 g/mol, XLogP of 7.86, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethyl-6-fluoro-4-[(11S,12S)-6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-11-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-amine is sourced from PubChem (CID 176661167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).