oxolan-2-ylmethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate

C20H22N2O2 — CID 70367334

IUPACoxolan-2-ylmethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
SMILES[H]/N=C(\OCC1CCCO1)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C20H22N2O2/c21-20(24-14-17-8-5-11-23-17)22-12-15-6-1-3-9-18(15)19-10-4-2-7-16(19)13-22/h1-4,6-7,9-10,17,21H,5,8,11-14H2/b21-20-
InChIKeyRULJJTCHHSYUNS-MRCUWXFGSA-N
MW322.41 g/mol
LogP3.80
Rot. Bonds2

About oxolan-2-ylmethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate

oxolan-2-ylmethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate (PubChem CID 70367334) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is oxolan-2-ylmethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
PubChem CID70367334
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Nameoxolan-2-ylmethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
SMILES[H]/N=C(\OCC1CCCO1)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C20H22N2O2/c21-20(24-14-17-8-5-11-23-17)22-12-15-6-1-3-9-18(15)19-10-4-2-7-16(19)13-22/h1-4,6-7,9-10,17,21H,5,8,11-14H2/b21-20-
InChIKeyRULJJTCHHSYUNS-MRCUWXFGSA-N
XLogP3.80
TPSA45.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

oxolan-2-ylmethyl ethanimidate
CID 123698253
2-(cyclohexylideneamino)oxyethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
CID 19833970
N-[2-[(2S)-oxolan-2-yl]ethyl]-1,3-dihydroisoindole-2-carboxamide
CID 95612335
(3S)-2-[(2R)-2-[[(2R)-oxan-2-yl]methoxy]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95169468
oxolan-2-ylmethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 24518652
3-(oxolan-2-ylmethoxy)benzenecarboximidamide
CID 24696878
1-[[(2S)-oxolan-2-yl]methoxy]-3,4-dihydro-1H-isochromene
CID 91083290
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide
CID 113160227
oxolan-2-ylmethyl furan-2-carboxylate
CID 551325
oxolan-2-ylmethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
CID 16619890
(3S)-2-[(2R)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 124737482
oxolan-2-ylmethyl 2-(2-aminophenyl)acetate
CID 61308884

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The IUPAC name of oxolan-2-ylmethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate (CID 70367334) is oxolan-2-ylmethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate.
What is the SMILES notation for oxolan-2-ylmethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The canonical SMILES for oxolan-2-ylmethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate is [H]/N=C(\OCC1CCCO1)N1Cc2ccccc2-c2ccccc2C1.
What is the InChIKey of oxolan-2-ylmethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The InChIKey is RULJJTCHHSYUNS-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H22N2O2/c21-20(24-14-17-8-5-11-23-17)22-12-15-6-1-3-9-18(15)19-10-4-2-7-16(19)13-22/h1-4,6-7,9-10,17,21H,5,8,11-14H2/b21-20-.
What are the key properties of oxolan-2-ylmethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
oxolan-2-ylmethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate has a molecular weight of 322.41 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate is sourced from PubChem (CID 70367334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).