(E)-N-[4-(dimethylamino)butyl]-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enamide;N',N'-dimethylbutane-1,4-diamine;(E)-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enoic acid

C48H52F2N12O3 — CID 157179500

About (E)-N-[4-(dimethylamino)butyl]-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enamide;N',N'-dimethylbutane-1,4-diamine;(E)-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enoic acid

(E)-N-[4-(dimethylamino)butyl]-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enamide;N',N'-dimethylbutane-1,4-diamine;(E)-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enoic acid (PubChem CID 157179500) has the molecular formula C48H52F2N12O3 and a molecular weight of 883.02 g/mol. Its IUPAC name is (E)-N-[4-(dimethylamino)butyl]-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enamide;N',N'-dimethylbutane-1,4-diamine;(E)-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-N-[4-(dimethylamino)butyl]-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enamide;N',N'-dimethylbutane-1,4-diamine;(E)-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enoic acid
• PubChem CID: 157179500
• Molecular Formula: C48H52F2N12O3
• Molecular Weight: 883.02 g/mol
• Exact Mass: 882.43
• IUPAC Name: (E)-N-[4-(dimethylamino)butyl]-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enamide;N',N'-dimethylbutane-1,4-diamine;(E)-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enoic acid
• SMILES: CN(C)CCCCN.CN(C)CCCCNC(=O)/C=C/c1c(F)cnc2[nH]c3cnc(-c4cccnc4)cc3c12.O=C(O)/C=C/c1c(F)cnc2[nH]c3cnc(-c4cccnc4)cc3c12
• InChI: InChI=1S/C24H25FN6O.C18H11FN4O2.C6H16N2/c1-31(2)11-4-3-10-27-22(32)8-7-17-19(25)14-29-24-23(17)18-12-20(28-15-21(18)30-24)16-6-5-9-26-13-16;19-13-8-22-18-17(11(13)3-4-16(24)25)12-6-14(21-9-15(12)23-18)10-2-1-5-20-7-10;1-8(2)6-4-3-5-7/h5-9,12-15H,3-4,10-11H2,1-2H3,(H,27,32)(H,29,30);1-9H,(H,22,23)(H,24,25);3-7H2,1-2H3/b8-7+;4-3+
• InChIKey: AOKCVPMNKXEHBN-JCDYJRHBSA-N
• XLogP: 7.48
• TPSA: 207.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.02
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(dimethylamino)butyl]-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enamide;N',N'-dimethylbutane-1,4-diamine;(E)-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enoic acid?

The IUPAC name of (E)-N-[4-(dimethylamino)butyl]-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enamide;N',N'-dimethylbutane-1,4-diamine;(E)-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enoic acid (CID 157179500) is (E)-N-[4-(dimethylamino)butyl]-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enamide;N',N'-dimethylbutane-1,4-diamine;(E)-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enoic acid.

What is the SMILES notation for (E)-N-[4-(dimethylamino)butyl]-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enamide;N',N'-dimethylbutane-1,4-diamine;(E)-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enoic acid?

The canonical SMILES for (E)-N-[4-(dimethylamino)butyl]-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enamide;N',N'-dimethylbutane-1,4-diamine;(E)-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enoic acid is CN(C)CCCCN.CN(C)CCCCNC(=O)/C=C/c1c(F)cnc2[nH]c3cnc(-c4cccnc4)cc3c12.O=C(O)/C=C/c1c(F)cnc2[nH]c3cnc(-c4cccnc4)cc3c12.

What is the InChIKey of (E)-N-[4-(dimethylamino)butyl]-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enamide;N',N'-dimethylbutane-1,4-diamine;(E)-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enoic acid?

The InChIKey is AOKCVPMNKXEHBN-JCDYJRHBSA-N. The full InChI is InChI=1S/C24H25FN6O.C18H11FN4O2.C6H16N2/c1-31(2)11-4-3-10-27-22(32)8-7-17-19(25)14-29-24-23(17)18-12-20(28-15-21(18)30-24)16-6-5-9-26-13-16;19-13-8-22-18-17(11(13)3-4-16(24)25)12-6-14(21-9-15(12)23-18)10-2-1-5-20-7-10;1-8(2)6-4-3-5-7/h5-9,12-15H,3-4,10-11H2,1-2H3,(H,27,32)(H,29,30);1-9H,(H,22,23)(H,24,25);3-7H2,1-2H3/b8-7+;4-3+;.

What are the key properties of (E)-N-[4-(dimethylamino)butyl]-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enamide;N',N'-dimethylbutane-1,4-diamine;(E)-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enoic acid?

(E)-N-[4-(dimethylamino)butyl]-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enamide;N',N'-dimethylbutane-1,4-diamine;(E)-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enoic acid has a molecular weight of 883.02 g/mol, XLogP of 7.48, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-(dimethylamino)butyl]-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enamide;N',N'-dimethylbutane-1,4-diamine;(E)-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enoic acid is sourced from PubChem (CID 157179500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).