(5S,6S)-3-methyl-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylic acid

C18H19NO3 — CID 118944363

IUPAC(5S,6S)-3-methyl-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylic acid
SMILESCNC[C@@H]1c2cc(C)ccc2Oc2ccccc2[C@H]1C(=O)O
InChIInChI=1S/C18H19NO3/c1-11-7-8-16-13(9-11)14(10-19-2)17(18(20)21)12-5-3-4-6-15(12)22-16/h3-9,14,17,19H,10H2,1-2H3,(H,20,21)/t14-,17-/m1/s1
InChIKeyFSWZUYYGOMVWEX-RHSMWYFYSA-N
MW297.35 g/mol
LogP3.27
Rot. Bonds3

About (5S,6S)-3-methyl-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylic acid

(5S,6S)-3-methyl-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylic acid (PubChem CID 118944363) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (5S,6S)-3-methyl-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylic acid.

Molecular Properties

Compound Name(5S,6S)-3-methyl-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylic acid
PubChem CID118944363
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(5S,6S)-3-methyl-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylic acid
SMILESCNC[C@@H]1c2cc(C)ccc2Oc2ccccc2[C@H]1C(=O)O
InChIInChI=1S/C18H19NO3/c1-11-7-8-16-13(9-11)14(10-19-2)17(18(20)21)12-5-3-4-6-15(12)22-16/h3-9,14,17,19H,10H2,1-2H3,(H,20,21)/t14-,17-/m1/s1
InChIKeyFSWZUYYGOMVWEX-RHSMWYFYSA-N
XLogP3.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5S,6R)-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid
CID 67592960
(5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid
CID 11961186
(2S)-2-[(9S)-2-methyl-9H-xanthen-9-yl]-1-phenylbutane-1,3-dione
CID 1342733
2,7-dimethyl-9-phenyl-9H-xanthene
CID 22643678
[(5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]oxymethanol
CID 67568468
4,17-dimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one
CID 158548363
3-[(2-methyl-9H-xanthen-9-yl)sulfanyl]propan-1-amine
CID 12734133
2,3-dimethyl-9H-xanthene-9-carboxylic acid
CID 139807013
N-[4-methyl-2-(9H-xanthen-9-yl)phenyl]-9H-xanthen-9-amine
CID 146018624
benzyl N-[[(4R,5S)-8-methyl-3-oxo-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-4-yl]methyl]carbamate
CID 102213252
methyl (5S,6S)-3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate
CID 66920946
N-methyl-1-(6-methyl-3,4-dihydro-2H-chromen-4-yl)methanamine
CID 83907392

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-3-methyl-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylic acid?
The IUPAC name of (5S,6S)-3-methyl-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylic acid (CID 118944363) is (5S,6S)-3-methyl-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylic acid.
What is the SMILES notation for (5S,6S)-3-methyl-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylic acid?
The canonical SMILES for (5S,6S)-3-methyl-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylic acid is CNC[C@@H]1c2cc(C)ccc2Oc2ccccc2[C@H]1C(=O)O.
What is the InChIKey of (5S,6S)-3-methyl-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylic acid?
The InChIKey is FSWZUYYGOMVWEX-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-11-7-8-16-13(9-11)14(10-19-2)17(18(20)21)12-5-3-4-6-15(12)22-16/h3-9,14,17,19H,10H2,1-2H3,(H,20,21)/t14-,17-/m1/s1.
What are the key properties of (5S,6S)-3-methyl-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylic acid?
(5S,6S)-3-methyl-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylic acid has a molecular weight of 297.35 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-3-methyl-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylic acid is sourced from PubChem (CID 118944363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).