(7Z)-8-(2,6-difluorophenyl)-4-(6-ethoxy-4-methoxy-1,2-dihydropyridin-3-yl)-6-methylidene-1,2,3,5-tetrahydro-1,4-diazocine

C21H25F2N3O2 — CID 144790058

IUPAC(7Z)-8-(2,6-difluorophenyl)-4-(6-ethoxy-4-methoxy-1,2-dihydropyridin-3-yl)-6-methylidene-1,2,3,5-tetrahydro-1,4-diazocine
SMILESC=C1/C=C(/c2c(F)cccc2F)NCCN(C2=C(OC)C=C(OCC)NC2)C1
InChIInChI=1S/C21H25F2N3O2/c1-4-28-20-11-19(27-3)18(12-25-20)26-9-8-24-17(10-14(2)13-26)21-15(22)6-5-7-16(21)23/h5-7,10-11,24-25H,2,4,8-9,12-13H2,1,3H3/b17-10-
InChIKeyDRZZMUDKBBICOD-YVLHZVERSA-N
MW389.45 g/mol
LogP3.11
Rot. Bonds5

About (7Z)-8-(2,6-difluorophenyl)-4-(6-ethoxy-4-methoxy-1,2-dihydropyridin-3-yl)-6-methylidene-1,2,3,5-tetrahydro-1,4-diazocine

(7Z)-8-(2,6-difluorophenyl)-4-(6-ethoxy-4-methoxy-1,2-dihydropyridin-3-yl)-6-methylidene-1,2,3,5-tetrahydro-1,4-diazocine (PubChem CID 144790058) has the molecular formula C21H25F2N3O2 and a molecular weight of 389.45 g/mol. Its IUPAC name is (7Z)-8-(2,6-difluorophenyl)-4-(6-ethoxy-4-methoxy-1,2-dihydropyridin-3-yl)-6-methylidene-1,2,3,5-tetrahydro-1,4-diazocine.

Molecular Properties

Compound Name(7Z)-8-(2,6-difluorophenyl)-4-(6-ethoxy-4-methoxy-1,2-dihydropyridin-3-yl)-6-methylidene-1,2,3,5-tetrahydro-1,4-diazocine
PubChem CID144790058
Molecular FormulaC21H25F2N3O2
Molecular Weight389.45 g/mol
Exact Mass389.19
IUPAC Name(7Z)-8-(2,6-difluorophenyl)-4-(6-ethoxy-4-methoxy-1,2-dihydropyridin-3-yl)-6-methylidene-1,2,3,5-tetrahydro-1,4-diazocine
SMILESC=C1/C=C(/c2c(F)cccc2F)NCCN(C2=C(OC)C=C(OCC)NC2)C1
InChIInChI=1S/C21H25F2N3O2/c1-4-28-20-11-19(27-3)18(12-25-20)26-9-8-24-17(10-14(2)13-26)21-15(22)6-5-7-16(21)23/h5-7,10-11,24-25H,2,4,8-9,12-13H2,1,3H3/b17-10-
InChIKeyDRZZMUDKBBICOD-YVLHZVERSA-N
XLogP3.11
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7Z)-8-(2,6-difluorophenyl)-4-(6-ethoxy-4-methoxy-1,2-dihydropyridin-3-yl)-6-methylidene-1,2,3,5-tetrahydro-1,4-diazocine with MolForge

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Related Compounds

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CID 21405115
[4,5-Diamino-3-ethoxy-6-[(4-fluorophenyl)methylamino]cyclohexa-2,4-dien-1-ylidene]methanone
CID 87072581
N-[(4-fluorophenyl)methyl]-1-[2-(7-methoxy-5H-1,5-naphthyridin-1-yl)ethyl]piperidin-4-amine
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(1Z,3E)-1-(4-fluorophenyl)-3-methyl-2-N-[1-[(Z)-prop-1-enoxy]ethyl]hexa-1,3-diene-1,2-diamine
CID 88885052
N-[(2,6-difluorophenyl)methyl]-4-methoxy-3,7-dihydro-2H-inden-1-amine
CID 141081159
heptane;(2E,4E)-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-2-amine
CID 142550000
N-benzyl-N-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-1,2,3,6-tetrahydropyridin-4-amine;ethane;3-(trifluoromethoxy)prop-1-ene
CID 143040842
(1Z,3E)-1-(2,4-difluorophenyl)-3-methoxy-N,5,6-trimethylhepta-1,3-dien-1-amine
CID 143742864
(1Z,3E,6S)-1-(2,4-difluorophenyl)-3-methoxy-N,5,6,7-tetramethylocta-1,3-dien-1-amine
CID 143743051
[4,5-Diamino-3-ethoxy-6-[[4-(trifluoromethyl)phenyl]methylamino]cyclohexa-2,4-dien-1-ylidene]methanone
CID 176527866
(Z)-3-[[4-[[1-(3,4-difluorophenyl)ethylamino]-(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]cyclohepta-1,4,6-trien-1-yl]amino]but-2-en-2-ol
CID 142168933
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CID 142550001

Frequently Asked Questions

What is the IUPAC name of (7Z)-8-(2,6-difluorophenyl)-4-(6-ethoxy-4-methoxy-1,2-dihydropyridin-3-yl)-6-methylidene-1,2,3,5-tetrahydro-1,4-diazocine?
The IUPAC name of (7Z)-8-(2,6-difluorophenyl)-4-(6-ethoxy-4-methoxy-1,2-dihydropyridin-3-yl)-6-methylidene-1,2,3,5-tetrahydro-1,4-diazocine (CID 144790058) is (7Z)-8-(2,6-difluorophenyl)-4-(6-ethoxy-4-methoxy-1,2-dihydropyridin-3-yl)-6-methylidene-1,2,3,5-tetrahydro-1,4-diazocine.
What is the SMILES notation for (7Z)-8-(2,6-difluorophenyl)-4-(6-ethoxy-4-methoxy-1,2-dihydropyridin-3-yl)-6-methylidene-1,2,3,5-tetrahydro-1,4-diazocine?
The canonical SMILES for (7Z)-8-(2,6-difluorophenyl)-4-(6-ethoxy-4-methoxy-1,2-dihydropyridin-3-yl)-6-methylidene-1,2,3,5-tetrahydro-1,4-diazocine is C=C1/C=C(/c2c(F)cccc2F)NCCN(C2=C(OC)C=C(OCC)NC2)C1.
What is the InChIKey of (7Z)-8-(2,6-difluorophenyl)-4-(6-ethoxy-4-methoxy-1,2-dihydropyridin-3-yl)-6-methylidene-1,2,3,5-tetrahydro-1,4-diazocine?
The InChIKey is DRZZMUDKBBICOD-YVLHZVERSA-N. The full InChI is InChI=1S/C21H25F2N3O2/c1-4-28-20-11-19(27-3)18(12-25-20)26-9-8-24-17(10-14(2)13-26)21-15(22)6-5-7-16(21)23/h5-7,10-11,24-25H,2,4,8-9,12-13H2,1,3H3/b17-10-.
What are the key properties of (7Z)-8-(2,6-difluorophenyl)-4-(6-ethoxy-4-methoxy-1,2-dihydropyridin-3-yl)-6-methylidene-1,2,3,5-tetrahydro-1,4-diazocine?
(7Z)-8-(2,6-difluorophenyl)-4-(6-ethoxy-4-methoxy-1,2-dihydropyridin-3-yl)-6-methylidene-1,2,3,5-tetrahydro-1,4-diazocine has a molecular weight of 389.45 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-8-(2,6-difluorophenyl)-4-(6-ethoxy-4-methoxy-1,2-dihydropyridin-3-yl)-6-methylidene-1,2,3,5-tetrahydro-1,4-diazocine is sourced from PubChem (CID 144790058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).