[6-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]naphthalen-2-yl]-(1,4-diazepan-1-yl)methanone

C33H36N2O3 — CID 10207649

IUPAC[6-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]naphthalen-2-yl]-(1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccc2cc(-c3cc4c(c(C56CC7CC(CC(C7)C5)C6)c3)OCO4)ccc2c1)N1CCCNCC1
InChIInChI=1S/C33H36N2O3/c36-32(35-8-1-6-34-7-9-35)27-5-4-24-13-26(3-2-25(24)14-27)28-15-29(31-30(16-28)37-20-38-31)33-17-21-10-22(18-33)12-23(11-21)19-33/h2-5,13-16,21-23,34H,1,6-12,17-20H2
InChIKeyVMBUWBZQOZMNLG-UHFFFAOYSA-N
MW508.66 g/mol
LogP6.14
Rot. Bonds3

About [6-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]naphthalen-2-yl]-(1,4-diazepan-1-yl)methanone

[6-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]naphthalen-2-yl]-(1,4-diazepan-1-yl)methanone (PubChem CID 10207649) has the molecular formula C33H36N2O3 and a molecular weight of 508.66 g/mol. Its IUPAC name is [6-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]naphthalen-2-yl]-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[6-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]naphthalen-2-yl]-(1,4-diazepan-1-yl)methanone
PubChem CID10207649
Molecular FormulaC33H36N2O3
Molecular Weight508.66 g/mol
Exact Mass508.27
IUPAC Name[6-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]naphthalen-2-yl]-(1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccc2cc(-c3cc4c(c(C56CC7CC(CC(C7)C5)C6)c3)OCO4)ccc2c1)N1CCCNCC1
InChIInChI=1S/C33H36N2O3/c36-32(35-8-1-6-34-7-9-35)27-5-4-24-13-26(3-2-25(24)14-27)28-15-29(31-30(16-28)37-20-38-31)33-17-21-10-22(18-33)12-23(11-21)19-33/h2-5,13-16,21-23,34H,1,6-12,17-20H2
InChIKeyVMBUWBZQOZMNLG-UHFFFAOYSA-N
XLogP6.14
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [6-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]naphthalen-2-yl]-(1,4-diazepan-1-yl)methanone with MolForge

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Related Compounds

6-[7-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid
CID 59999355
(7-chloro-1,3-benzodioxol-5-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119418393
(E)-3-[4-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]phenyl]prop-2-enoic acid
CID 10179244
benzo[f][1,3]benzodioxol-6-yl(piperidin-1-yl)methanone
CID 90681776
6-[3-(1-adamantyl)-4-(oxiran-2-ylmethyl)phenyl]naphthalene-2-carboxylic acid
CID 57093909
1,4-diazepan-1-yl(isoquinolin-6-yl)methanone
CID 110485142
1,4-diazepan-1-yl(5,6,7,8-tetrahydronaphthalen-2-yl)methanone;hydrochloride
CID 119414334
1,3-benzodioxol-5-yl-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 66195384
[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-piperidin-4-ylmethanone
CID 119278638
1,4-diazepan-1-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone
CID 119415859
azepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 9401585
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
CID 108544309

Frequently Asked Questions

What is the IUPAC name of [6-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]naphthalen-2-yl]-(1,4-diazepan-1-yl)methanone?
The IUPAC name of [6-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]naphthalen-2-yl]-(1,4-diazepan-1-yl)methanone (CID 10207649) is [6-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]naphthalen-2-yl]-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [6-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]naphthalen-2-yl]-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for [6-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]naphthalen-2-yl]-(1,4-diazepan-1-yl)methanone is O=C(c1ccc2cc(-c3cc4c(c(C56CC7CC(CC(C7)C5)C6)c3)OCO4)ccc2c1)N1CCCNCC1.
What is the InChIKey of [6-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]naphthalen-2-yl]-(1,4-diazepan-1-yl)methanone?
The InChIKey is VMBUWBZQOZMNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O3/c36-32(35-8-1-6-34-7-9-35)27-5-4-24-13-26(3-2-25(24)14-27)28-15-29(31-30(16-28)37-20-38-31)33-17-21-10-22(18-33)12-23(11-21)19-33/h2-5,13-16,21-23,34H,1,6-12,17-20H2.
What are the key properties of [6-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]naphthalen-2-yl]-(1,4-diazepan-1-yl)methanone?
[6-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]naphthalen-2-yl]-(1,4-diazepan-1-yl)methanone has a molecular weight of 508.66 g/mol, XLogP of 6.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]naphthalen-2-yl]-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 10207649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).