7-methoxycarbonyl-1-(3-methoxyphenyl)-2,3,4,5-tetrahydroazepine-3-carboxylic acid

C16H19NO5 — CID 101417174

IUPAC7-methoxycarbonyl-1-(3-methoxyphenyl)-2,3,4,5-tetrahydroazepine-3-carboxylic acid
SMILESCOC(=O)C1=CCCC(C(=O)O)CN1c1cccc(OC)c1
InChIInChI=1S/C16H19NO5/c1-21-13-7-4-6-12(9-13)17-10-11(15(18)19)5-3-8-14(17)16(20)22-2/h4,6-9,11H,3,5,10H2,1-2H3,(H,18,19)
InChIKeyIQTMKMMKEYJCRB-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.05
Rot. Bonds4

About 7-methoxycarbonyl-1-(3-methoxyphenyl)-2,3,4,5-tetrahydroazepine-3-carboxylic acid

7-methoxycarbonyl-1-(3-methoxyphenyl)-2,3,4,5-tetrahydroazepine-3-carboxylic acid (PubChem CID 101417174) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 7-methoxycarbonyl-1-(3-methoxyphenyl)-2,3,4,5-tetrahydroazepine-3-carboxylic acid.

Molecular Properties

Compound Name7-methoxycarbonyl-1-(3-methoxyphenyl)-2,3,4,5-tetrahydroazepine-3-carboxylic acid
PubChem CID101417174
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name7-methoxycarbonyl-1-(3-methoxyphenyl)-2,3,4,5-tetrahydroazepine-3-carboxylic acid
SMILESCOC(=O)C1=CCCC(C(=O)O)CN1c1cccc(OC)c1
InChIInChI=1S/C16H19NO5/c1-21-13-7-4-6-12(9-13)17-10-11(15(18)19)5-3-8-14(17)16(20)22-2/h4,6-9,11H,3,5,10H2,1-2H3,(H,18,19)
InChIKeyIQTMKMMKEYJCRB-UHFFFAOYSA-N
XLogP2.05
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875723
1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 66831918
N-[(3R)-1-(3-methoxyphenyl)piperidin-3-yl]cyclopropanecarboxamide
CID 53318242
N-[2-(cyclopropanecarbonylamino)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42650892
(3R)-N-[2-(cyclopropanecarbonylamino)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 29128274
2-[3-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]acetic acid
CID 115003677
1-cycloheptyl-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544202
(4R)-4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 29129258
(2S)-1-(3-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 66924554
1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 62302561
2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]amino]acetic acid
CID 117004204
(3S)-3-acetyl-1-(3-methoxyphenyl)piperidin-2-one
CID 125457892

Frequently Asked Questions

What is the IUPAC name of 7-methoxycarbonyl-1-(3-methoxyphenyl)-2,3,4,5-tetrahydroazepine-3-carboxylic acid?
The IUPAC name of 7-methoxycarbonyl-1-(3-methoxyphenyl)-2,3,4,5-tetrahydroazepine-3-carboxylic acid (CID 101417174) is 7-methoxycarbonyl-1-(3-methoxyphenyl)-2,3,4,5-tetrahydroazepine-3-carboxylic acid.
What is the SMILES notation for 7-methoxycarbonyl-1-(3-methoxyphenyl)-2,3,4,5-tetrahydroazepine-3-carboxylic acid?
The canonical SMILES for 7-methoxycarbonyl-1-(3-methoxyphenyl)-2,3,4,5-tetrahydroazepine-3-carboxylic acid is COC(=O)C1=CCCC(C(=O)O)CN1c1cccc(OC)c1.
What is the InChIKey of 7-methoxycarbonyl-1-(3-methoxyphenyl)-2,3,4,5-tetrahydroazepine-3-carboxylic acid?
The InChIKey is IQTMKMMKEYJCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-21-13-7-4-6-12(9-13)17-10-11(15(18)19)5-3-8-14(17)16(20)22-2/h4,6-9,11H,3,5,10H2,1-2H3,(H,18,19).
What are the key properties of 7-methoxycarbonyl-1-(3-methoxyphenyl)-2,3,4,5-tetrahydroazepine-3-carboxylic acid?
7-methoxycarbonyl-1-(3-methoxyphenyl)-2,3,4,5-tetrahydroazepine-3-carboxylic acid has a molecular weight of 305.33 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxycarbonyl-1-(3-methoxyphenyl)-2,3,4,5-tetrahydroazepine-3-carboxylic acid is sourced from PubChem (CID 101417174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).