(E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol

C24H28FN3O2 — CID 143464133

IUPAC(E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol
SMILESCc1cccc(NC2=NC=CCC(C3C=C(F)C=C(OCC/C=C/CO)CC3)=N2)c1
InChIInChI=1S/C24H28FN3O2/c1-18-7-5-8-21(15-18)27-24-26-12-6-9-23(28-24)19-10-11-22(17-20(25)16-19)30-14-4-2-3-13-29/h2-3,5-8,12,15-17,19,29H,4,9-11,13-14H2,1H3,(H,26,27)/b3-2+
InChIKeyPDZYLTWDOSOFHS-NSCUHMNNSA-N
MW409.51 g/mol
LogP5.22
Rot. Bonds7

About (E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol

(E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol (PubChem CID 143464133) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is (E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol.

Molecular Properties

Compound Name(E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol
PubChem CID143464133
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name(E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol
SMILESCc1cccc(NC2=NC=CCC(C3C=C(F)C=C(OCC/C=C/CO)CC3)=N2)c1
InChIInChI=1S/C24H28FN3O2/c1-18-7-5-8-21(15-18)27-24-26-12-6-9-23(28-24)19-10-11-22(17-20(25)16-19)30-14-4-2-3-13-29/h2-3,5-8,12,15-17,19,29H,4,9-11,13-14H2,1H3,(H,26,27)/b3-2+
InChIKeyPDZYLTWDOSOFHS-NSCUHMNNSA-N
XLogP5.22
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.51
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol?
The IUPAC name of (E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol (CID 143464133) is (E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol.
What is the SMILES notation for (E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol?
The canonical SMILES for (E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol is Cc1cccc(NC2=NC=CCC(C3C=C(F)C=C(OCC/C=C/CO)CC3)=N2)c1.
What is the InChIKey of (E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol?
The InChIKey is PDZYLTWDOSOFHS-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-18-7-5-8-21(15-18)27-24-26-12-6-9-23(28-24)19-10-11-22(17-20(25)16-19)30-14-4-2-3-13-29/h2-3,5-8,12,15-17,19,29H,4,9-11,13-14H2,1H3,(H,26,27)/b3-2+.
What are the key properties of (E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol?
(E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol has a molecular weight of 409.51 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol is sourced from PubChem (CID 143464133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).