(Z)-2-[2-(4-butan-2-yl-7-fluoro-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazin-6-yl)-3-methylidene-1,6-dihydrocyclohepta[c]pyrrol-1-yl]-N-[(Z)-prop-1-enyl]but-2-en-1-imine

C31H38FN5 — CID 155394774

IUPAC(Z)-2-[2-(4-butan-2-yl-7-fluoro-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazin-6-yl)-3-methylidene-1,6-dihydrocyclohepta[c]pyrrol-1-yl]-N-[(Z)-prop-1-enyl]but-2-en-1-imine
SMILESC=C1C(C)N(C(C)CC)c2nc(N3C(=C)C4=C(C=CCC=C4)C3C(=C/C)/C=N/C=C\C)c(F)cc2N1C
InChIInChI=1S/C31H38FN5/c1-9-17-33-19-24(11-3)29-26-16-14-12-13-15-25(26)23(7)37(29)30-27(32)18-28-31(34-30)36(20(4)10-2)22(6)21(5)35(28)8/h9,11,13-20,22,29H,5,7,10,12H2,1-4,6,8H3/b17-9-,24-11+,33-19+
InChIKeyVAPCISIXLPHGHZ-ADALBGRVSA-N
MW499.68 g/mol
LogP7.24
Rot. Bonds6

About (Z)-2-[2-(4-butan-2-yl-7-fluoro-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazin-6-yl)-3-methylidene-1,6-dihydrocyclohepta[c]pyrrol-1-yl]-N-[(Z)-prop-1-enyl]but-2-en-1-imine

(Z)-2-[2-(4-butan-2-yl-7-fluoro-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazin-6-yl)-3-methylidene-1,6-dihydrocyclohepta[c]pyrrol-1-yl]-N-[(Z)-prop-1-enyl]but-2-en-1-imine (PubChem CID 155394774) has the molecular formula C31H38FN5 and a molecular weight of 499.68 g/mol. Its IUPAC name is (Z)-2-[2-(4-butan-2-yl-7-fluoro-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazin-6-yl)-3-methylidene-1,6-dihydrocyclohepta[c]pyrrol-1-yl]-N-[(Z)-prop-1-enyl]but-2-en-1-imine.

Molecular Properties

Compound Name(Z)-2-[2-(4-butan-2-yl-7-fluoro-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazin-6-yl)-3-methylidene-1,6-dihydrocyclohepta[c]pyrrol-1-yl]-N-[(Z)-prop-1-enyl]but-2-en-1-imine
PubChem CID155394774
Molecular FormulaC31H38FN5
Molecular Weight499.68 g/mol
Exact Mass499.31
IUPAC Name(Z)-2-[2-(4-butan-2-yl-7-fluoro-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazin-6-yl)-3-methylidene-1,6-dihydrocyclohepta[c]pyrrol-1-yl]-N-[(Z)-prop-1-enyl]but-2-en-1-imine
SMILESC=C1C(C)N(C(C)CC)c2nc(N3C(=C)C4=C(C=CCC=C4)C3C(=C/C)/C=N/C=C\C)c(F)cc2N1C
InChIInChI=1S/C31H38FN5/c1-9-17-33-19-24(11-3)29-26-16-14-12-13-15-25(26)23(7)37(29)30-27(32)18-28-31(34-30)36(20(4)10-2)22(6)21(5)35(28)8/h9,11,13-20,22,29H,5,7,10,12H2,1-4,6,8H3/b17-9-,24-11+,33-19+
InChIKeyVAPCISIXLPHGHZ-ADALBGRVSA-N
XLogP7.24
TPSA34.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.68
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-2-[2-(4-butan-2-yl-7-fluoro-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazin-6-yl)-3-methylidene-1,6-dihydrocyclohepta[c]pyrrol-1-yl]-N-[(Z)-prop-1-enyl]but-2-en-1-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[2-(4-butan-2-yl-7-fluoro-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazin-6-yl)-3-methylidene-1,6-dihydrocyclohepta[c]pyrrol-1-yl]-N-[(Z)-prop-1-enyl]but-2-en-1-imine?
The IUPAC name of (Z)-2-[2-(4-butan-2-yl-7-fluoro-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazin-6-yl)-3-methylidene-1,6-dihydrocyclohepta[c]pyrrol-1-yl]-N-[(Z)-prop-1-enyl]but-2-en-1-imine (CID 155394774) is (Z)-2-[2-(4-butan-2-yl-7-fluoro-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazin-6-yl)-3-methylidene-1,6-dihydrocyclohepta[c]pyrrol-1-yl]-N-[(Z)-prop-1-enyl]but-2-en-1-imine.
What is the SMILES notation for (Z)-2-[2-(4-butan-2-yl-7-fluoro-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazin-6-yl)-3-methylidene-1,6-dihydrocyclohepta[c]pyrrol-1-yl]-N-[(Z)-prop-1-enyl]but-2-en-1-imine?
The canonical SMILES for (Z)-2-[2-(4-butan-2-yl-7-fluoro-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazin-6-yl)-3-methylidene-1,6-dihydrocyclohepta[c]pyrrol-1-yl]-N-[(Z)-prop-1-enyl]but-2-en-1-imine is C=C1C(C)N(C(C)CC)c2nc(N3C(=C)C4=C(C=CCC=C4)C3C(=C/C)/C=N/C=C\C)c(F)cc2N1C.
What is the InChIKey of (Z)-2-[2-(4-butan-2-yl-7-fluoro-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazin-6-yl)-3-methylidene-1,6-dihydrocyclohepta[c]pyrrol-1-yl]-N-[(Z)-prop-1-enyl]but-2-en-1-imine?
The InChIKey is VAPCISIXLPHGHZ-ADALBGRVSA-N. The full InChI is InChI=1S/C31H38FN5/c1-9-17-33-19-24(11-3)29-26-16-14-12-13-15-25(26)23(7)37(29)30-27(32)18-28-31(34-30)36(20(4)10-2)22(6)21(5)35(28)8/h9,11,13-20,22,29H,5,7,10,12H2,1-4,6,8H3/b17-9-,24-11+,33-19+.
What are the key properties of (Z)-2-[2-(4-butan-2-yl-7-fluoro-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazin-6-yl)-3-methylidene-1,6-dihydrocyclohepta[c]pyrrol-1-yl]-N-[(Z)-prop-1-enyl]but-2-en-1-imine?
(Z)-2-[2-(4-butan-2-yl-7-fluoro-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazin-6-yl)-3-methylidene-1,6-dihydrocyclohepta[c]pyrrol-1-yl]-N-[(Z)-prop-1-enyl]but-2-en-1-imine has a molecular weight of 499.68 g/mol, XLogP of 7.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[2-(4-butan-2-yl-7-fluoro-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazin-6-yl)-3-methylidene-1,6-dihydrocyclohepta[c]pyrrol-1-yl]-N-[(Z)-prop-1-enyl]but-2-en-1-imine is sourced from PubChem (CID 155394774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).