(3-benzyl-3,4,5,6-tetrahydrochrysen-1-yl)methanamine;1,2-dihydroazepin-3-one

C32H32N2O — CID 174320326

IUPAC(3-benzyl-3,4,5,6-tetrahydrochrysen-1-yl)methanamine;1,2-dihydroazepin-3-one
SMILESNCC1=CC(Cc2ccccc2)Cc2c1ccc1c2CCc2ccccc2-1.O=C1C=CC=CNC1
InChIInChI=1S/C26H25N.C6H7NO/c27-17-21-15-19(14-18-6-2-1-3-7-18)16-26-23(21)12-13-24-22-9-5-4-8-20(22)10-11-25(24)26;8-6-3-1-2-4-7-5-6/h1-9,12-13,15,19H,10-11,14,16-17,27H2;1-4,7H,5H2
InChIKeyHHJBWHOOHISLBC-UHFFFAOYSA-N
MW460.62 g/mol
LogP5.44
Rot. Bonds3

About (3-benzyl-3,4,5,6-tetrahydrochrysen-1-yl)methanamine;1,2-dihydroazepin-3-one

(3-benzyl-3,4,5,6-tetrahydrochrysen-1-yl)methanamine;1,2-dihydroazepin-3-one (PubChem CID 174320326) has the molecular formula C32H32N2O and a molecular weight of 460.62 g/mol. Its IUPAC name is (3-benzyl-3,4,5,6-tetrahydrochrysen-1-yl)methanamine;1,2-dihydroazepin-3-one.

Molecular Properties

Compound Name(3-benzyl-3,4,5,6-tetrahydrochrysen-1-yl)methanamine;1,2-dihydroazepin-3-one
PubChem CID174320326
Molecular FormulaC32H32N2O
Molecular Weight460.62 g/mol
Exact Mass460.25
IUPAC Name(3-benzyl-3,4,5,6-tetrahydrochrysen-1-yl)methanamine;1,2-dihydroazepin-3-one
SMILESNCC1=CC(Cc2ccccc2)Cc2c1ccc1c2CCc2ccccc2-1.O=C1C=CC=CNC1
InChIInChI=1S/C26H25N.C6H7NO/c27-17-21-15-19(14-18-6-2-1-3-7-18)16-26-23(21)12-13-24-22-9-5-4-8-20(22)10-11-25(24)26;8-6-3-1-2-4-7-5-6/h1-9,12-13,15,19H,10-11,14,16-17,27H2;1-4,7H,5H2
InChIKeyHHJBWHOOHISLBC-UHFFFAOYSA-N
XLogP5.44
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-dihydroazepin-3-one;[5-(methoxymethyl)-3,4,5,6-tetrahydrochrysen-3-yl]methanamine
CID 174322339
3,4,5,6-tetrahydrochrysen-3-ylmethanamine
CID 174311075
3,4,5,6-tetrahydro-2H-chrysen-1-one
CID 14148821
2-(3,4,5,6-tetrahydrochrysen-1-ylmethyl)isoindole-1,3-dione
CID 174304222
5-[3-(2-phenylethyl)-2,4,5,6-tetrahydro-1H-chrysen-3-yl]-2H-cyclohepta[c]pyridine
CID 174330613
3-benzyl-3,4-dihydroisochromen-1-one
CID 10728624
2-(3-benzyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine
CID 174511557
1H-azepine;2-(4-methylsulfinylphenyl)-1,2,3,4,5,6-hexahydrochrysene
CID 175237424
2-(1,2,3,4,5,6-hexahydrochrysen-2-yl)pyrimidine
CID 174535292
2-(2-phenylethenyl)-1,2,3,4,5,6-hexahydrochrysene
CID 174446313
1-propyl-3,4,5,6-tetrahydrochrysene
CID 174923290
phthalic acid;3,4,5,6-tetrahydrochrysene
CID 174338796

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-3,4,5,6-tetrahydrochrysen-1-yl)methanamine;1,2-dihydroazepin-3-one?
The IUPAC name of (3-benzyl-3,4,5,6-tetrahydrochrysen-1-yl)methanamine;1,2-dihydroazepin-3-one (CID 174320326) is (3-benzyl-3,4,5,6-tetrahydrochrysen-1-yl)methanamine;1,2-dihydroazepin-3-one.
What is the SMILES notation for (3-benzyl-3,4,5,6-tetrahydrochrysen-1-yl)methanamine;1,2-dihydroazepin-3-one?
The canonical SMILES for (3-benzyl-3,4,5,6-tetrahydrochrysen-1-yl)methanamine;1,2-dihydroazepin-3-one is NCC1=CC(Cc2ccccc2)Cc2c1ccc1c2CCc2ccccc2-1.O=C1C=CC=CNC1.
What is the InChIKey of (3-benzyl-3,4,5,6-tetrahydrochrysen-1-yl)methanamine;1,2-dihydroazepin-3-one?
The InChIKey is HHJBWHOOHISLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N.C6H7NO/c27-17-21-15-19(14-18-6-2-1-3-7-18)16-26-23(21)12-13-24-22-9-5-4-8-20(22)10-11-25(24)26;8-6-3-1-2-4-7-5-6/h1-9,12-13,15,19H,10-11,14,16-17,27H2;1-4,7H,5H2.
What are the key properties of (3-benzyl-3,4,5,6-tetrahydrochrysen-1-yl)methanamine;1,2-dihydroazepin-3-one?
(3-benzyl-3,4,5,6-tetrahydrochrysen-1-yl)methanamine;1,2-dihydroazepin-3-one has a molecular weight of 460.62 g/mol, XLogP of 5.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-3,4,5,6-tetrahydrochrysen-1-yl)methanamine;1,2-dihydroazepin-3-one is sourced from PubChem (CID 174320326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).