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

C27H30N2O2 — CID 174322339

IUPAC1,2-dihydroazepin-3-one;[5-(methoxymethyl)-3,4,5,6-tetrahydrochrysen-3-yl]methanamine
SMILESCOCC1Cc2ccccc2-c2ccc3c(c21)CC(CN)C=C3.O=C1C=CC=CNC1
InChIInChI=1S/C21H23NO.C6H7NO/c1-23-13-17-11-16-4-2-3-5-18(16)19-9-8-15-7-6-14(12-22)10-20(15)21(17)19;8-6-3-1-2-4-7-5-6/h2-9,14,17H,10-13,22H2,1H3;1-4,7H,5H2
InChIKeyBACNYCBIAZMGRR-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.01
Rot. Bonds3

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

1,2-dihydroazepin-3-one;[5-(methoxymethyl)-3,4,5,6-tetrahydrochrysen-3-yl]methanamine (PubChem CID 174322339) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1,2-dihydroazepin-3-one;[5-(methoxymethyl)-3,4,5,6-tetrahydrochrysen-3-yl]methanamine.

Molecular Properties

Compound Name1,2-dihydroazepin-3-one;[5-(methoxymethyl)-3,4,5,6-tetrahydrochrysen-3-yl]methanamine
PubChem CID174322339
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name1,2-dihydroazepin-3-one;[5-(methoxymethyl)-3,4,5,6-tetrahydrochrysen-3-yl]methanamine
SMILESCOCC1Cc2ccccc2-c2ccc3c(c21)CC(CN)C=C3.O=C1C=CC=CNC1
InChIInChI=1S/C21H23NO.C6H7NO/c1-23-13-17-11-16-4-2-3-5-18(16)19-9-8-15-7-6-14(12-22)10-20(15)21(17)19;8-6-3-1-2-4-7-5-6/h2-9,14,17H,10-13,22H2,1H3;1-4,7H,5H2
InChIKeyBACNYCBIAZMGRR-UHFFFAOYSA-N
XLogP4.01
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(methoxymethyl)-3,4,5,6-tetrahydrochrysen-3-yl]methanamine
CID 174322340
3,4,5,6-tetrahydrochrysen-3-ylmethanamine
CID 174311075
(3-benzyl-3,4,5,6-tetrahydrochrysen-1-yl)methanamine;1,2-dihydroazepin-3-one
CID 174320326
2-(methoxymethyl)-2,3-dihydroinden-1-one
CID 71409050
(3R)-3-(methoxymethyl)-3,4-dihydrochromen-2-one
CID 14941867
2-(5-aminopentyl)-2,3-dihydroinden-1-one
CID 23389014
(2R)-2-[[(2R)-3-oxo-1,2-dihydroinden-2-yl]methyl]-2,3-dihydroinden-1-one
CID 910021
2-(2-fluoroethyl)-2,3-dihydroinden-1-one
CID 80695760
(2S)-2-but-2-enyl-2,3-dihydroinden-1-one
CID 67713890
(3S)-3-(methoxymethyl)-1,2,3,4-tetrahydroisoquinoline
CID 100971194
1,2-dihydronaphthalen-2-ylmethyl N-phenylcarbamate
CID 165348255
2-pentylsulfinyl-2,3-dihydroinden-1-one
CID 66655048

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroazepin-3-one;[5-(methoxymethyl)-3,4,5,6-tetrahydrochrysen-3-yl]methanamine?
The IUPAC name of 1,2-dihydroazepin-3-one;[5-(methoxymethyl)-3,4,5,6-tetrahydrochrysen-3-yl]methanamine (CID 174322339) is 1,2-dihydroazepin-3-one;[5-(methoxymethyl)-3,4,5,6-tetrahydrochrysen-3-yl]methanamine.
What is the SMILES notation for 1,2-dihydroazepin-3-one;[5-(methoxymethyl)-3,4,5,6-tetrahydrochrysen-3-yl]methanamine?
The canonical SMILES for 1,2-dihydroazepin-3-one;[5-(methoxymethyl)-3,4,5,6-tetrahydrochrysen-3-yl]methanamine is COCC1Cc2ccccc2-c2ccc3c(c21)CC(CN)C=C3.O=C1C=CC=CNC1.
What is the InChIKey of 1,2-dihydroazepin-3-one;[5-(methoxymethyl)-3,4,5,6-tetrahydrochrysen-3-yl]methanamine?
The InChIKey is BACNYCBIAZMGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO.C6H7NO/c1-23-13-17-11-16-4-2-3-5-18(16)19-9-8-15-7-6-14(12-22)10-20(15)21(17)19;8-6-3-1-2-4-7-5-6/h2-9,14,17H,10-13,22H2,1H3;1-4,7H,5H2.
What are the key properties of 1,2-dihydroazepin-3-one;[5-(methoxymethyl)-3,4,5,6-tetrahydrochrysen-3-yl]methanamine?
1,2-dihydroazepin-3-one;[5-(methoxymethyl)-3,4,5,6-tetrahydrochrysen-3-yl]methanamine has a molecular weight of 414.55 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroazepin-3-one;[5-(methoxymethyl)-3,4,5,6-tetrahydrochrysen-3-yl]methanamine is sourced from PubChem (CID 174322339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).