methyl (3S)-3-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate

C18H20FNO3 — CID 139393089

IUPACmethyl (3S)-3-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OC[C@H](C1(C)C=CC(F)=CC1)NC2
InChIInChI=1S/C18H20FNO3/c1-18(7-5-14(19)6-8-18)16-11-23-15-9-12(17(21)22-2)3-4-13(15)10-20-16/h3-7,9,16,20H,8,10-11H2,1-2H3/t16-,18?/m1/s1
InChIKeyHROMMGMNGXHOLH-PYUWXLGESA-N
MW317.36 g/mol
LogP3.14
Rot. Bonds2

About methyl (3S)-3-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate

methyl (3S)-3-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate (PubChem CID 139393089) has the molecular formula C18H20FNO3 and a molecular weight of 317.36 g/mol. Its IUPAC name is methyl (3S)-3-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
PubChem CID139393089
Molecular FormulaC18H20FNO3
Molecular Weight317.36 g/mol
Exact Mass317.14
IUPAC Namemethyl (3S)-3-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OC[C@H](C1(C)C=CC(F)=CC1)NC2
InChIInChI=1S/C18H20FNO3/c1-18(7-5-14(19)6-8-18)16-11-23-15-9-12(17(21)22-2)3-4-13(15)10-20-16/h3-7,9,16,20H,8,10-11H2,1-2H3/t16-,18?/m1/s1
InChIKeyHROMMGMNGXHOLH-PYUWXLGESA-N
XLogP3.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate?
The IUPAC name of methyl (3S)-3-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate (CID 139393089) is methyl (3S)-3-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate.
What is the SMILES notation for methyl (3S)-3-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate?
The canonical SMILES for methyl (3S)-3-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate is COC(=O)c1ccc2c(c1)OC[C@H](C1(C)C=CC(F)=CC1)NC2.
What is the InChIKey of methyl (3S)-3-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate?
The InChIKey is HROMMGMNGXHOLH-PYUWXLGESA-N. The full InChI is InChI=1S/C18H20FNO3/c1-18(7-5-14(19)6-8-18)16-11-23-15-9-12(17(21)22-2)3-4-13(15)10-20-16/h3-7,9,16,20H,8,10-11H2,1-2H3/t16-,18?/m1/s1.
What are the key properties of methyl (3S)-3-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate?
methyl (3S)-3-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate has a molecular weight of 317.36 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate is sourced from PubChem (CID 139393089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).