cis-(1R,3S)-2,2-dimethyl-3-[methyl-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid

C18H22N2O4 — CID 100901406

IUPACcis-(1R,3S)-2,2-dimethyl-3-[methyl-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(C(=O)[C@H]1[C@@H](C(=O)O)C1(C)C)[C@H]1CCc2ccccc2NC1=O
InChIInChI=1S/C18H22N2O4/c1-18(2)13(14(18)17(23)24)16(22)20(3)12-9-8-10-6-4-5-7-11(10)19-15(12)21/h4-7,12-14H,8-9H2,1-3H3,(H,19,21)(H,23,24)/t12-,13+,14-/m0/s1
InChIKeyKHTOPLGFWYEBPT-MJBXVCDLSA-N
MW330.38 g/mol
LogP1.76
Rot. Bonds3

About cis-(1R,3S)-2,2-dimethyl-3-[methyl-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid

cis-(1R,3S)-2,2-dimethyl-3-[methyl-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 100901406) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is cis-(1R,3S)-2,2-dimethyl-3-[methyl-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-2,2-dimethyl-3-[methyl-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID100901406
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Namecis-(1R,3S)-2,2-dimethyl-3-[methyl-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(C(=O)[C@H]1[C@@H](C(=O)O)C1(C)C)[C@H]1CCc2ccccc2NC1=O
InChIInChI=1S/C18H22N2O4/c1-18(2)13(14(18)17(23)24)16(22)20(3)12-9-8-10-6-4-5-7-11(10)19-15(12)21/h4-7,12-14H,8-9H2,1-3H3,(H,19,21)(H,23,24)/t12-,13+,14-/m0/s1
InChIKeyKHTOPLGFWYEBPT-MJBXVCDLSA-N
XLogP1.76
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cis-(1R,3S)-2,2-dimethyl-3-[methyl-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

ethyl 2-[methyl-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]acetate
CID 103313878
methyl 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-propan-2-ylamino]acetate
CID 103313874
3-[azetidin-3-yl(ethyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313807
3-[methyl-[3-(methylamino)propyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313816
2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-propylamino]ethanethioamide
CID 103313615
2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]benzoic acid
CID 29133106
3-[ethyl(piperidin-4-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313777
2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfonyl]propanoic acid
CID 103313634
2-methyl-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]propanamide
CID 103313209
3-[(4,4-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313341
3-(3-amino-3-methylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103314517
(2S)-2-amino-3-methyl-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]butanoic acid
CID 106443162

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[methyl-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[methyl-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid (CID 100901406) is cis-(1R,3S)-2,2-dimethyl-3-[methyl-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-2,2-dimethyl-3-[methyl-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-2,2-dimethyl-3-[methyl-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid is CN(C(=O)[C@H]1[C@@H](C(=O)O)C1(C)C)[C@H]1CCc2ccccc2NC1=O.
What is the InChIKey of cis-(1R,3S)-2,2-dimethyl-3-[methyl-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is KHTOPLGFWYEBPT-MJBXVCDLSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-18(2)13(14(18)17(23)24)16(22)20(3)12-9-8-10-6-4-5-7-11(10)19-15(12)21/h4-7,12-14H,8-9H2,1-3H3,(H,19,21)(H,23,24)/t12-,13+,14-/m0/s1.
What are the key properties of cis-(1R,3S)-2,2-dimethyl-3-[methyl-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1R,3S)-2,2-dimethyl-3-[methyl-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-2,2-dimethyl-3-[methyl-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 100901406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).