(E)-N-[2-(1,4-diazepan-1-yl)-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

C25H25F3N4O2 — CID 10389978

IUPAC(E)-N-[2-(1,4-diazepan-1-yl)-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCc1cc(N2CCCNCC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C25H25F3N4O2/c1-17-15-23(32-13-2-11-29-12-14-32)31-22-9-6-19(16-21(17)22)30-24(33)10-5-18-3-7-20(8-4-18)34-25(26,27)28/h3-10,15-16,29H,2,11-14H2,1H3,(H,30,33)/b10-5+
InChIKeyRFQAEWCPAAHVMT-BJMVGYQFSA-N
MW470.50 g/mol
LogP4.89
Rot. Bonds5

About (E)-N-[2-(1,4-diazepan-1-yl)-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

(E)-N-[2-(1,4-diazepan-1-yl)-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 10389978) has the molecular formula C25H25F3N4O2 and a molecular weight of 470.50 g/mol. Its IUPAC name is (E)-N-[2-(1,4-diazepan-1-yl)-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(1,4-diazepan-1-yl)-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
PubChem CID10389978
Molecular FormulaC25H25F3N4O2
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Name(E)-N-[2-(1,4-diazepan-1-yl)-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCc1cc(N2CCCNCC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C25H25F3N4O2/c1-17-15-23(32-13-2-11-29-12-14-32)31-22-9-6-19(16-21(17)22)30-24(33)10-5-18-3-7-20(8-4-18)34-25(26,27)28/h3-10,15-16,29H,2,11-14H2,1H3,(H,30,33)/b10-5+
InChIKeyRFQAEWCPAAHVMT-BJMVGYQFSA-N
XLogP4.89
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(1,4-diazepan-1-yl)-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(1,4-diazepan-1-yl)-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (CID 10389978) is (E)-N-[2-(1,4-diazepan-1-yl)-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(1,4-diazepan-1-yl)-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(1,4-diazepan-1-yl)-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is Cc1cc(N2CCCNCC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of (E)-N-[2-(1,4-diazepan-1-yl)-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is RFQAEWCPAAHVMT-BJMVGYQFSA-N. The full InChI is InChI=1S/C25H25F3N4O2/c1-17-15-23(32-13-2-11-29-12-14-32)31-22-9-6-19(16-21(17)22)30-24(33)10-5-18-3-7-20(8-4-18)34-25(26,27)28/h3-10,15-16,29H,2,11-14H2,1H3,(H,30,33)/b10-5+.
What are the key properties of (E)-N-[2-(1,4-diazepan-1-yl)-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
(E)-N-[2-(1,4-diazepan-1-yl)-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 470.50 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(1,4-diazepan-1-yl)-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 10389978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).