3,4-dihydro-1H-isochromen-1-yl-(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone

C20H21NO3 — CID 126808039

IUPAC3,4-dihydro-1H-isochromen-1-yl-(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESCc1ccc2c(c1)CN(C(=O)C1OCCc3ccccc31)CCO2
InChIInChI=1S/C20H21NO3/c1-14-6-7-18-16(12-14)13-21(9-11-23-18)20(22)19-17-5-3-2-4-15(17)8-10-24-19/h2-7,12,19H,8-11,13H2,1H3
InChIKeyRCAWTSFIFVJNIH-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.03
Rot. Bonds1

About 3,4-dihydro-1H-isochromen-1-yl-(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone

3,4-dihydro-1H-isochromen-1-yl-(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (PubChem CID 126808039) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3,4-dihydro-1H-isochromen-1-yl-(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isochromen-1-yl-(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
PubChem CID126808039
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name3,4-dihydro-1H-isochromen-1-yl-(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESCc1ccc2c(c1)CN(C(=O)C1OCCc3ccccc31)CCO2
InChIInChI=1S/C20H21NO3/c1-14-6-7-18-16(12-14)13-21(9-11-23-18)20(22)19-17-5-3-2-4-15(17)8-10-24-19/h2-7,12,19H,8-11,13H2,1H3
InChIKeyRCAWTSFIFVJNIH-UHFFFAOYSA-N
XLogP3.03
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydro-1H-isochromen-1-yl(morpholin-4-yl)methanone
CID 64592075
3-chloro-1-(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 121203486
3,4-dihydro-1H-isochromen-1-yl-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304567
[4-(1-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 63594980
2-amino-1-(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 121203488
(4-amino-3-methylpiperidin-1-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 79868678
3,4-dihydro-1H-isochromen-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 126889247
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-fluoro-4-methylphenyl)methanone
CID 79781770
3,4-dihydro-1H-isochromen-1-yl-(5-methyl-3-pyridinyl)methanone
CID 105122850
7-methyl-N-(5-methyloxolan-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 128917408
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanone
CID 124677546
N-[[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide
CID 50832990

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isochromen-1-yl-(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The IUPAC name of 3,4-dihydro-1H-isochromen-1-yl-(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (CID 126808039) is 3,4-dihydro-1H-isochromen-1-yl-(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isochromen-1-yl-(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isochromen-1-yl-(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is Cc1ccc2c(c1)CN(C(=O)C1OCCc3ccccc31)CCO2.
What is the InChIKey of 3,4-dihydro-1H-isochromen-1-yl-(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The InChIKey is RCAWTSFIFVJNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-14-6-7-18-16(12-14)13-21(9-11-23-18)20(22)19-17-5-3-2-4-15(17)8-10-24-19/h2-7,12,19H,8-11,13H2,1H3.
What are the key properties of 3,4-dihydro-1H-isochromen-1-yl-(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
3,4-dihydro-1H-isochromen-1-yl-(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone has a molecular weight of 323.39 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isochromen-1-yl-(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is sourced from PubChem (CID 126808039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).