6-[[(2S)-oxolan-2-yl]methyl]benzo[d][2]benzazepine-5,7-dione

C19H17NO3 — CID 714785

IUPAC6-[[(2S)-oxolan-2-yl]methyl]benzo[d][2]benzazepine-5,7-dione
SMILESO=c1c2ccccc2c2ccccc2c(=O)n1C[C@@H]1CCCO1
InChIInChI=1S/C19H17NO3/c21-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)19(22)20(18)12-13-6-5-11-23-13/h1-4,7-10,13H,5-6,11-12H2/t13-/m0/s1
InChIKeyTWXNAQPMENKMJN-ZDUSSCGKSA-N
MW307.35 g/mol
LogP2.69
Rot. Bonds2

About 6-[[(2S)-oxolan-2-yl]methyl]benzo[d][2]benzazepine-5,7-dione

6-[[(2S)-oxolan-2-yl]methyl]benzo[d][2]benzazepine-5,7-dione (PubChem CID 714785) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 6-[[(2S)-oxolan-2-yl]methyl]benzo[d][2]benzazepine-5,7-dione.

Molecular Properties

Compound Name6-[[(2S)-oxolan-2-yl]methyl]benzo[d][2]benzazepine-5,7-dione
PubChem CID714785
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name6-[[(2S)-oxolan-2-yl]methyl]benzo[d][2]benzazepine-5,7-dione
SMILESO=c1c2ccccc2c2ccccc2c(=O)n1C[C@@H]1CCCO1
InChIInChI=1S/C19H17NO3/c21-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)19(22)20(18)12-13-6-5-11-23-13/h1-4,7-10,13H,5-6,11-12H2/t13-/m0/s1
InChIKeyTWXNAQPMENKMJN-ZDUSSCGKSA-N
XLogP2.69
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one
CID 4249826
N,N-dimethyl-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7869023
methyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-4-carboxylate
CID 177224111
20-[[(2S)-oxolan-2-yl]methyl]-2,15-dioxa-20-azapentacyclo[14.7.0.03,8.09,14.018,22]tricosa-1(16),3,5,7,9,11,13,17,22-nonaene-19,21-dione
CID 1280562
2-(naphthalen-1-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 42972856
3-(oxolan-2-ylmethyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 5099069
2-[(4-chlorophenyl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515458
methyl 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetate
CID 3169105
2-(morpholin-4-ylmethyl)-3-[[(2S)-oxan-2-yl]methyl]quinazolin-4-one
CID 94178972
2-(morpholin-4-ylmethyl)-3-[[(2R)-oxan-2-yl]methyl]quinazolin-4-one
CID 94178973
1-methyl-4-(oxolan-2-ylmethyl)-3H-quinoxalin-2-one
CID 117006680
(2R)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-2-phenylacetamide
CID 51491195

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-oxolan-2-yl]methyl]benzo[d][2]benzazepine-5,7-dione?
The IUPAC name of 6-[[(2S)-oxolan-2-yl]methyl]benzo[d][2]benzazepine-5,7-dione (CID 714785) is 6-[[(2S)-oxolan-2-yl]methyl]benzo[d][2]benzazepine-5,7-dione.
What is the SMILES notation for 6-[[(2S)-oxolan-2-yl]methyl]benzo[d][2]benzazepine-5,7-dione?
The canonical SMILES for 6-[[(2S)-oxolan-2-yl]methyl]benzo[d][2]benzazepine-5,7-dione is O=c1c2ccccc2c2ccccc2c(=O)n1C[C@@H]1CCCO1.
What is the InChIKey of 6-[[(2S)-oxolan-2-yl]methyl]benzo[d][2]benzazepine-5,7-dione?
The InChIKey is TWXNAQPMENKMJN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17NO3/c21-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)19(22)20(18)12-13-6-5-11-23-13/h1-4,7-10,13H,5-6,11-12H2/t13-/m0/s1.
What are the key properties of 6-[[(2S)-oxolan-2-yl]methyl]benzo[d][2]benzazepine-5,7-dione?
6-[[(2S)-oxolan-2-yl]methyl]benzo[d][2]benzazepine-5,7-dione has a molecular weight of 307.35 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-oxolan-2-yl]methyl]benzo[d][2]benzazepine-5,7-dione is sourced from PubChem (CID 714785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).