(E)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one

C27H29N3O3 — CID 55917404

IUPAC(E)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one
SMILESCOc1ccc(N2CCCN(C(=O)/C=C/c3ccc(OCc4cccnc4)cc3)CC2)cc1
InChIInChI=1S/C27H29N3O3/c1-32-25-12-8-24(9-13-25)29-16-3-17-30(19-18-29)27(31)14-7-22-5-10-26(11-6-22)33-21-23-4-2-15-28-20-23/h2,4-15,20H,3,16-19,21H2,1H3/b14-7+
InChIKeyDVZROFGASOQWCD-VGOFMYFVSA-N
MW443.55 g/mol
LogP4.42
Rot. Bonds7

About (E)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one

(E)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one (PubChem CID 55917404) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is (E)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one
PubChem CID55917404
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name(E)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one
SMILESCOc1ccc(N2CCCN(C(=O)/C=C/c3ccc(OCc4cccnc4)cc3)CC2)cc1
InChIInChI=1S/C27H29N3O3/c1-32-25-12-8-24(9-13-25)29-16-3-17-30(19-18-29)27(31)14-7-22-5-10-26(11-6-22)33-21-23-4-2-15-28-20-23/h2,4-15,20H,3,16-19,21H2,1H3/b14-7+
InChIKeyDVZROFGASOQWCD-VGOFMYFVSA-N
XLogP4.42
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

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CID 92763270
3-(3-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
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CID 773630
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(E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 9158421
tert-butyl (3S)-3-methyl-4-[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-carboxylate
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(E)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 108755409
(E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 17228057

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one (CID 55917404) is (E)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one is COc1ccc(N2CCCN(C(=O)/C=C/c3ccc(OCc4cccnc4)cc3)CC2)cc1.
What is the InChIKey of (E)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one?
The InChIKey is DVZROFGASOQWCD-VGOFMYFVSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-32-25-12-8-24(9-13-25)29-16-3-17-30(19-18-29)27(31)14-7-22-5-10-26(11-6-22)33-21-23-4-2-15-28-20-23/h2,4-15,20H,3,16-19,21H2,1H3/b14-7+.
What are the key properties of (E)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one?
(E)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one has a molecular weight of 443.55 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 55917404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).