7-chloro-4-[3-(diethylamino)propyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid

C20H29ClN2O4 — CID 22057831

IUPAC7-chloro-4-[3-(diethylamino)propyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid
SMILESCCN(CC)CCCN1C(=O)C(C(C)C)Oc2ccc(Cl)cc2C1C(=O)O
InChIInChI=1S/C20H29ClN2O4/c1-5-22(6-2)10-7-11-23-17(20(25)26)15-12-14(21)8-9-16(15)27-18(13(3)4)19(23)24/h8-9,12-13,17-18H,5-7,10-11H2,1-4H3,(H,25,26)
InChIKeyUNVJEHYGIGSVIS-UHFFFAOYSA-N
MW396.92 g/mol
LogP3.44
Rot. Bonds8

About 7-chloro-4-[3-(diethylamino)propyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid

7-chloro-4-[3-(diethylamino)propyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid (PubChem CID 22057831) has the molecular formula C20H29ClN2O4 and a molecular weight of 396.92 g/mol. Its IUPAC name is 7-chloro-4-[3-(diethylamino)propyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid.

Molecular Properties

Compound Name7-chloro-4-[3-(diethylamino)propyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid
PubChem CID22057831
Molecular FormulaC20H29ClN2O4
Molecular Weight396.92 g/mol
Exact Mass396.18
IUPAC Name7-chloro-4-[3-(diethylamino)propyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid
SMILESCCN(CC)CCCN1C(=O)C(C(C)C)Oc2ccc(Cl)cc2C1C(=O)O
InChIInChI=1S/C20H29ClN2O4/c1-5-22(6-2)10-7-11-23-17(20(25)26)15-12-14(21)8-9-16(15)27-18(13(3)4)19(23)24/h8-9,12-13,17-18H,5-7,10-11H2,1-4H3,(H,25,26)
InChIKeyUNVJEHYGIGSVIS-UHFFFAOYSA-N
XLogP3.44
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,6-difluorophenyl)methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid
CID 22057794
2-(6-chloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
CID 82142631
4-(1-aminopropan-2-yl)-6-chloro-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82143010
7-chloro-4-(2-methylsulfanylethyl)-2-propan-2-yl-5H-1,4-benzoxazepin-3-one
CID 141101702
5-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
CID 3462092
(4E,5S)-5-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
CID 98314506
7-bromo-3-oxo-4-(2-phenylcyclopropyl)-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid
CID 22057758
(5R)-5-(4-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 28821675
7-chloro-N-cyclohexyl-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide
CID 11420539
4-(2-benzylsulfanylethyl)-7-bromo-N-cyclohexyl-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide
CID 69486377
bis(6-chloro-3-[3-(diethylamino)propyl]-1,2-dihydroquinazolin-4-one);oxalic acid
CID 173323091
5-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 4532854

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[3-(diethylamino)propyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid?
The IUPAC name of 7-chloro-4-[3-(diethylamino)propyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid (CID 22057831) is 7-chloro-4-[3-(diethylamino)propyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid.
What is the SMILES notation for 7-chloro-4-[3-(diethylamino)propyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid?
The canonical SMILES for 7-chloro-4-[3-(diethylamino)propyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid is CCN(CC)CCCN1C(=O)C(C(C)C)Oc2ccc(Cl)cc2C1C(=O)O.
What is the InChIKey of 7-chloro-4-[3-(diethylamino)propyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid?
The InChIKey is UNVJEHYGIGSVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O4/c1-5-22(6-2)10-7-11-23-17(20(25)26)15-12-14(21)8-9-16(15)27-18(13(3)4)19(23)24/h8-9,12-13,17-18H,5-7,10-11H2,1-4H3,(H,25,26).
What are the key properties of 7-chloro-4-[3-(diethylamino)propyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid?
7-chloro-4-[3-(diethylamino)propyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid has a molecular weight of 396.92 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[3-(diethylamino)propyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid is sourced from PubChem (CID 22057831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).