methyl (3S)-3-[(3Z,5E)-6-chlorohepta-1,3,5-trien-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate

C18H20ClNO3 — CID 138578101

IUPACmethyl (3S)-3-[(3Z,5E)-6-chlorohepta-1,3,5-trien-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
SMILESC=C(/C=C\C=C(/C)Cl)[C@H]1COc2cc(C(=O)OC)ccc2CN1
InChIInChI=1S/C18H20ClNO3/c1-12(5-4-6-13(2)19)16-11-23-17-9-14(18(21)22-3)7-8-15(17)10-20-16/h4-9,16,20H,1,10-11H2,2-3H3/b5-4-,13-6+/t16-/m1/s1
InChIKeySTPWJMTVCFWYAZ-SNMKURDMSA-N
MW333.82 g/mol
LogP3.58
Rot. Bonds4

About methyl (3S)-3-[(3Z,5E)-6-chlorohepta-1,3,5-trien-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate

methyl (3S)-3-[(3Z,5E)-6-chlorohepta-1,3,5-trien-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate (PubChem CID 138578101) has the molecular formula C18H20ClNO3 and a molecular weight of 333.82 g/mol. Its IUPAC name is methyl (3S)-3-[(3Z,5E)-6-chlorohepta-1,3,5-trien-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[(3Z,5E)-6-chlorohepta-1,3,5-trien-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
PubChem CID138578101
Molecular FormulaC18H20ClNO3
Molecular Weight333.82 g/mol
Exact Mass333.11
IUPAC Namemethyl (3S)-3-[(3Z,5E)-6-chlorohepta-1,3,5-trien-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
SMILESC=C(/C=C\C=C(/C)Cl)[C@H]1COc2cc(C(=O)OC)ccc2CN1
InChIInChI=1S/C18H20ClNO3/c1-12(5-4-6-13(2)19)16-11-23-17-9-14(18(21)22-3)7-8-15(17)10-20-16/h4-9,16,20H,1,10-11H2,2-3H3/b5-4-,13-6+/t16-/m1/s1
InChIKeySTPWJMTVCFWYAZ-SNMKURDMSA-N
XLogP3.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 159102595
methyl 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 138551116
methyl (3R)-3-(methoxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 161168898
methyl (3S)-3-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 139393089
methyl 2-sulfanyl-1,2,3,4-tetrahydroquinazoline-7-carboxylate
CID 141413895
3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid
CID 122438022
(3S)-N-hydroxy-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl (3S)-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 158942323
methyl 3-[acetyl(amino)amino]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 54545731
(3S)-3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-ethyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 157156652
methyl (3S)-3-ethyl-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane
CID 159055615
methyl 4-(1-chloroethenyl)-3-(methylideneamino)benzoate
CID 153330007
methyl (3S)-4-(1-acetylpiperidine-4-carbonyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane
CID 158354642

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(3Z,5E)-6-chlorohepta-1,3,5-trien-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate?
The IUPAC name of methyl (3S)-3-[(3Z,5E)-6-chlorohepta-1,3,5-trien-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate (CID 138578101) is methyl (3S)-3-[(3Z,5E)-6-chlorohepta-1,3,5-trien-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate.
What is the SMILES notation for methyl (3S)-3-[(3Z,5E)-6-chlorohepta-1,3,5-trien-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate?
The canonical SMILES for methyl (3S)-3-[(3Z,5E)-6-chlorohepta-1,3,5-trien-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate is C=C(/C=C\C=C(/C)Cl)[C@H]1COc2cc(C(=O)OC)ccc2CN1.
What is the InChIKey of methyl (3S)-3-[(3Z,5E)-6-chlorohepta-1,3,5-trien-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate?
The InChIKey is STPWJMTVCFWYAZ-SNMKURDMSA-N. The full InChI is InChI=1S/C18H20ClNO3/c1-12(5-4-6-13(2)19)16-11-23-17-9-14(18(21)22-3)7-8-15(17)10-20-16/h4-9,16,20H,1,10-11H2,2-3H3/b5-4-,13-6+/t16-/m1/s1.
What are the key properties of methyl (3S)-3-[(3Z,5E)-6-chlorohepta-1,3,5-trien-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate?
methyl (3S)-3-[(3Z,5E)-6-chlorohepta-1,3,5-trien-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate has a molecular weight of 333.82 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(3Z,5E)-6-chlorohepta-1,3,5-trien-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate is sourced from PubChem (CID 138578101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).