ethyl 4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate

C18H23NO5 — CID 138573038

IUPACethyl 4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)OCCN(C(=O)[C@H]1CCCOC1)C2
InChIInChI=1S/C18H23NO5/c1-2-23-18(21)13-5-6-14-11-19(7-9-24-16(14)10-13)17(20)15-4-3-8-22-12-15/h5-6,10,15H,2-4,7-9,11-12H2,1H3/t15-/m0/s1
InChIKeyQSGYAYZJQMGNBF-HNNXBMFYSA-N
MW333.38 g/mol
LogP2.01
Rot. Bonds3

About ethyl 4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate

ethyl 4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate (PubChem CID 138573038) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is ethyl 4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
PubChem CID138573038
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Nameethyl 4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)OCCN(C(=O)[C@H]1CCCOC1)C2
InChIInChI=1S/C18H23NO5/c1-2-23-18(21)13-5-6-14-11-19(7-9-24-16(14)10-13)17(20)15-4-3-8-22-12-15/h5-6,10,15H,2-4,7-9,11-12H2,1H3/t15-/m0/s1
InChIKeyQSGYAYZJQMGNBF-HNNXBMFYSA-N
XLogP2.01
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The IUPAC name of ethyl 4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate (CID 138573038) is ethyl 4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate.
What is the SMILES notation for ethyl 4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The canonical SMILES for ethyl 4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate is CCOC(=O)c1ccc2c(c1)OCCN(C(=O)[C@H]1CCCOC1)C2.
What is the InChIKey of ethyl 4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The InChIKey is QSGYAYZJQMGNBF-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-2-23-18(21)13-5-6-14-11-19(7-9-24-16(14)10-13)17(20)15-4-3-8-22-12-15/h5-6,10,15H,2-4,7-9,11-12H2,1H3/t15-/m0/s1.
What are the key properties of ethyl 4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
ethyl 4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate is sourced from PubChem (CID 138573038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).