7-N-[(3E,6Z)-2-[C-(3-fluoro-2,5-dimethylphenyl)-N-methylcarbonimidoyl]-5-propan-2-ylideneocta-1,3,6-trien-4-yl]-6-prop-1-en-2-yltricyclo[3.2.2.02,4]nonane-2,7-diamine

C33H44FN3 — CID 130336985

IUPAC7-N-[(3E,6Z)-2-[C-(3-fluoro-2,5-dimethylphenyl)-N-methylcarbonimidoyl]-5-propan-2-ylideneocta-1,3,6-trien-4-yl]-6-prop-1-en-2-yltricyclo[3.2.2.02,4]nonane-2,7-diamine
SMILESC=C(/C=C(/NC1C(C(=C)C)C2CCC1C1(N)CC21)C(/C=C\C)=C(C)C)/C(=N/C)c1cc(C)cc(F)c1C
InChIInChI=1S/C33H44FN3/c1-10-11-23(18(2)3)29(16-21(7)31(36-9)25-14-20(6)15-28(34)22(25)8)37-32-26-13-12-24(30(32)19(4)5)27-17-33(26,27)35/h10-11,14-16,24,26-27,30,32,37H,4,7,12-13,17,35H2,1-3,5-6,8-9H3/b11-10-,29-16+,36-31-
InChIKeyVJTYEJIGJQOYBL-ARNITKSHSA-N
MW501.73 g/mol
LogP7.12
Rot. Bonds8

About 7-N-[(3E,6Z)-2-[C-(3-fluoro-2,5-dimethylphenyl)-N-methylcarbonimidoyl]-5-propan-2-ylideneocta-1,3,6-trien-4-yl]-6-prop-1-en-2-yltricyclo[3.2.2.02,4]nonane-2,7-diamine

7-N-[(3E,6Z)-2-[C-(3-fluoro-2,5-dimethylphenyl)-N-methylcarbonimidoyl]-5-propan-2-ylideneocta-1,3,6-trien-4-yl]-6-prop-1-en-2-yltricyclo[3.2.2.02,4]nonane-2,7-diamine (PubChem CID 130336985) has the molecular formula C33H44FN3 and a molecular weight of 501.73 g/mol. Its IUPAC name is 7-N-[(3E,6Z)-2-[C-(3-fluoro-2,5-dimethylphenyl)-N-methylcarbonimidoyl]-5-propan-2-ylideneocta-1,3,6-trien-4-yl]-6-prop-1-en-2-yltricyclo[3.2.2.02,4]nonane-2,7-diamine.

Molecular Properties

Compound Name7-N-[(3E,6Z)-2-[C-(3-fluoro-2,5-dimethylphenyl)-N-methylcarbonimidoyl]-5-propan-2-ylideneocta-1,3,6-trien-4-yl]-6-prop-1-en-2-yltricyclo[3.2.2.02,4]nonane-2,7-diamine
PubChem CID130336985
Molecular FormulaC33H44FN3
Molecular Weight501.73 g/mol
Exact Mass501.35
IUPAC Name7-N-[(3E,6Z)-2-[C-(3-fluoro-2,5-dimethylphenyl)-N-methylcarbonimidoyl]-5-propan-2-ylideneocta-1,3,6-trien-4-yl]-6-prop-1-en-2-yltricyclo[3.2.2.02,4]nonane-2,7-diamine
SMILESC=C(/C=C(/NC1C(C(=C)C)C2CCC1C1(N)CC21)C(/C=C\C)=C(C)C)/C(=N/C)c1cc(C)cc(F)c1C
InChIInChI=1S/C33H44FN3/c1-10-11-23(18(2)3)29(16-21(7)31(36-9)25-14-20(6)15-28(34)22(25)8)37-32-26-13-12-24(30(32)19(4)5)27-17-33(26,27)35/h10-11,14-16,24,26-27,30,32,37H,4,7,12-13,17,35H2,1-3,5-6,8-9H3/b11-10-,29-16+,36-31-
InChIKeyVJTYEJIGJQOYBL-ARNITKSHSA-N
XLogP7.12
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.73
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(3E,6Z)-2-[C-(3-fluoro-2,5-dimethylphenyl)-N-methylcarbonimidoyl]-5-propan-2-ylideneocta-1,3,6-trien-4-yl]-6-prop-1-en-2-yltricyclo[3.2.2.02,4]nonane-2,7-diamine?
The IUPAC name of 7-N-[(3E,6Z)-2-[C-(3-fluoro-2,5-dimethylphenyl)-N-methylcarbonimidoyl]-5-propan-2-ylideneocta-1,3,6-trien-4-yl]-6-prop-1-en-2-yltricyclo[3.2.2.02,4]nonane-2,7-diamine (CID 130336985) is 7-N-[(3E,6Z)-2-[C-(3-fluoro-2,5-dimethylphenyl)-N-methylcarbonimidoyl]-5-propan-2-ylideneocta-1,3,6-trien-4-yl]-6-prop-1-en-2-yltricyclo[3.2.2.02,4]nonane-2,7-diamine.
What is the SMILES notation for 7-N-[(3E,6Z)-2-[C-(3-fluoro-2,5-dimethylphenyl)-N-methylcarbonimidoyl]-5-propan-2-ylideneocta-1,3,6-trien-4-yl]-6-prop-1-en-2-yltricyclo[3.2.2.02,4]nonane-2,7-diamine?
The canonical SMILES for 7-N-[(3E,6Z)-2-[C-(3-fluoro-2,5-dimethylphenyl)-N-methylcarbonimidoyl]-5-propan-2-ylideneocta-1,3,6-trien-4-yl]-6-prop-1-en-2-yltricyclo[3.2.2.02,4]nonane-2,7-diamine is C=C(/C=C(/NC1C(C(=C)C)C2CCC1C1(N)CC21)C(/C=C\C)=C(C)C)/C(=N/C)c1cc(C)cc(F)c1C.
What is the InChIKey of 7-N-[(3E,6Z)-2-[C-(3-fluoro-2,5-dimethylphenyl)-N-methylcarbonimidoyl]-5-propan-2-ylideneocta-1,3,6-trien-4-yl]-6-prop-1-en-2-yltricyclo[3.2.2.02,4]nonane-2,7-diamine?
The InChIKey is VJTYEJIGJQOYBL-ARNITKSHSA-N. The full InChI is InChI=1S/C33H44FN3/c1-10-11-23(18(2)3)29(16-21(7)31(36-9)25-14-20(6)15-28(34)22(25)8)37-32-26-13-12-24(30(32)19(4)5)27-17-33(26,27)35/h10-11,14-16,24,26-27,30,32,37H,4,7,12-13,17,35H2,1-3,5-6,8-9H3/b11-10-,29-16+,36-31-.
What are the key properties of 7-N-[(3E,6Z)-2-[C-(3-fluoro-2,5-dimethylphenyl)-N-methylcarbonimidoyl]-5-propan-2-ylideneocta-1,3,6-trien-4-yl]-6-prop-1-en-2-yltricyclo[3.2.2.02,4]nonane-2,7-diamine?
7-N-[(3E,6Z)-2-[C-(3-fluoro-2,5-dimethylphenyl)-N-methylcarbonimidoyl]-5-propan-2-ylideneocta-1,3,6-trien-4-yl]-6-prop-1-en-2-yltricyclo[3.2.2.02,4]nonane-2,7-diamine has a molecular weight of 501.73 g/mol, XLogP of 7.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(3E,6Z)-2-[C-(3-fluoro-2,5-dimethylphenyl)-N-methylcarbonimidoyl]-5-propan-2-ylideneocta-1,3,6-trien-4-yl]-6-prop-1-en-2-yltricyclo[3.2.2.02,4]nonane-2,7-diamine is sourced from PubChem (CID 130336985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).