7-[2-[9-(difluoromethoxy)-9H-fluoren-3-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde;ethane;formamide;methanimidamide;N-methyl-1-(4-methylthiophen-2-yl)methanamine

C34H45F2N5O6S — CID 169199149

IUPAC7-[2-[9-(difluoromethoxy)-9H-fluoren-3-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde;ethane;formamide;methanimidamide;N-methyl-1-(4-methylthiophen-2-yl)methanamine
SMILESCC.CNCc1cc(C)cs1.NC=O.O=CC1CC2(CN1C(=O)Cc1ccc3c(c1)-c1ccccc1C3OC(F)F)OCCO2.[H]/N=C/N
InChIInChI=1S/C23H21F2NO5.C7H11NS.C2H6.CH4N2.CH3NO/c24-22(25)31-21-17-4-2-1-3-16(17)19-9-14(5-6-18(19)21)10-20(28)26-13-23(11-15(26)12-27)29-7-8-30-23;1-6-3-7(4-8-2)9-5-6;1-2;2*2-1-3/h1-6,9,12,15,21-22H,7-8,10-11,13H2;3,5,8H,4H2,1-2H3;1-2H3;1H,(H3,2,3);1H,(H2,2,3)
InChIKeyQXAIGLOUZMLEDW-UHFFFAOYSA-N
MW689.83 g/mol
LogP4.54
Rot. Bonds7

About 7-[2-[9-(difluoromethoxy)-9H-fluoren-3-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde;ethane;formamide;methanimidamide;N-methyl-1-(4-methylthiophen-2-yl)methanamine

7-[2-[9-(difluoromethoxy)-9H-fluoren-3-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde;ethane;formamide;methanimidamide;N-methyl-1-(4-methylthiophen-2-yl)methanamine (PubChem CID 169199149) has the molecular formula C34H45F2N5O6S and a molecular weight of 689.83 g/mol. Its IUPAC name is 7-[2-[9-(difluoromethoxy)-9H-fluoren-3-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde;ethane;formamide;methanimidamide;N-methyl-1-(4-methylthiophen-2-yl)methanamine.

Molecular Properties

Compound Name7-[2-[9-(difluoromethoxy)-9H-fluoren-3-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde;ethane;formamide;methanimidamide;N-methyl-1-(4-methylthiophen-2-yl)methanamine
PubChem CID169199149
Molecular FormulaC34H45F2N5O6S
Molecular Weight689.83 g/mol
Exact Mass689.31
IUPAC Name7-[2-[9-(difluoromethoxy)-9H-fluoren-3-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde;ethane;formamide;methanimidamide;N-methyl-1-(4-methylthiophen-2-yl)methanamine
SMILESCC.CNCc1cc(C)cs1.NC=O.O=CC1CC2(CN1C(=O)Cc1ccc3c(c1)-c1ccccc1C3OC(F)F)OCCO2.[H]/N=C/N
InChIInChI=1S/C23H21F2NO5.C7H11NS.C2H6.CH4N2.CH3NO/c24-22(25)31-21-17-4-2-1-3-16(17)19-9-14(5-6-18(19)21)10-20(28)26-13-23(11-15(26)12-27)29-7-8-30-23;1-6-3-7(4-8-2)9-5-6;1-2;2*2-1-3/h1-6,9,12,15,21-22H,7-8,10-11,13H2;3,5,8H,4H2,1-2H3;1-2H3;1H,(H3,2,3);1H,(H2,2,3)
InChIKeyQXAIGLOUZMLEDW-UHFFFAOYSA-N
XLogP4.54
TPSA170.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.83
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[9-(difluoromethoxy)-9H-fluoren-3-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde;ethane;formamide;methanimidamide;N-methyl-1-(4-methylthiophen-2-yl)methanamine?
The IUPAC name of 7-[2-[9-(difluoromethoxy)-9H-fluoren-3-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde;ethane;formamide;methanimidamide;N-methyl-1-(4-methylthiophen-2-yl)methanamine (CID 169199149) is 7-[2-[9-(difluoromethoxy)-9H-fluoren-3-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde;ethane;formamide;methanimidamide;N-methyl-1-(4-methylthiophen-2-yl)methanamine.
What is the SMILES notation for 7-[2-[9-(difluoromethoxy)-9H-fluoren-3-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde;ethane;formamide;methanimidamide;N-methyl-1-(4-methylthiophen-2-yl)methanamine?
The canonical SMILES for 7-[2-[9-(difluoromethoxy)-9H-fluoren-3-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde;ethane;formamide;methanimidamide;N-methyl-1-(4-methylthiophen-2-yl)methanamine is CC.CNCc1cc(C)cs1.NC=O.O=CC1CC2(CN1C(=O)Cc1ccc3c(c1)-c1ccccc1C3OC(F)F)OCCO2.[H]/N=C/N.
What is the InChIKey of 7-[2-[9-(difluoromethoxy)-9H-fluoren-3-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde;ethane;formamide;methanimidamide;N-methyl-1-(4-methylthiophen-2-yl)methanamine?
The InChIKey is QXAIGLOUZMLEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO5.C7H11NS.C2H6.CH4N2.CH3NO/c24-22(25)31-21-17-4-2-1-3-16(17)19-9-14(5-6-18(19)21)10-20(28)26-13-23(11-15(26)12-27)29-7-8-30-23;1-6-3-7(4-8-2)9-5-6;1-2;2*2-1-3/h1-6,9,12,15,21-22H,7-8,10-11,13H2;3,5,8H,4H2,1-2H3;1-2H3;1H,(H3,2,3);1H,(H2,2,3).
What are the key properties of 7-[2-[9-(difluoromethoxy)-9H-fluoren-3-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde;ethane;formamide;methanimidamide;N-methyl-1-(4-methylthiophen-2-yl)methanamine?
7-[2-[9-(difluoromethoxy)-9H-fluoren-3-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde;ethane;formamide;methanimidamide;N-methyl-1-(4-methylthiophen-2-yl)methanamine has a molecular weight of 689.83 g/mol, XLogP of 4.54, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[9-(difluoromethoxy)-9H-fluoren-3-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde;ethane;formamide;methanimidamide;N-methyl-1-(4-methylthiophen-2-yl)methanamine is sourced from PubChem (CID 169199149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).