(5S)-5-amino-10-[(1R)-1-(1H-indol-3-yl)ethyl]-1-(4-oxo-1,3-oxazol-2-yl)-5,6-dihydro-2H-3,1-benzoxazocin-4-one

C23H22N4O4 — CID 139781566

IUPAC(5S)-5-amino-10-[(1R)-1-(1H-indol-3-yl)ethyl]-1-(4-oxo-1,3-oxazol-2-yl)-5,6-dihydro-2H-3,1-benzoxazocin-4-one
SMILESC[C@@H](c1cccc2c1N(C1=NC(=O)CO1)COC(=O)[C@@H](N)C2)c1c[nH]c2ccccc12
InChIInChI=1S/C23H22N4O4/c1-13(17-10-25-19-8-3-2-6-16(17)19)15-7-4-5-14-9-18(24)22(29)31-12-27(21(14)15)23-26-20(28)11-30-23/h2-8,10,13,18,25H,9,11-12,24H2,1H3/t13-,18-/m0/s1
InChIKeyPRGPBXBBJWKFFA-UGSOOPFHSA-N
MW418.45 g/mol
LogP2.42
Rot. Bonds2

About (5S)-5-amino-10-[(1R)-1-(1H-indol-3-yl)ethyl]-1-(4-oxo-1,3-oxazol-2-yl)-5,6-dihydro-2H-3,1-benzoxazocin-4-one

(5S)-5-amino-10-[(1R)-1-(1H-indol-3-yl)ethyl]-1-(4-oxo-1,3-oxazol-2-yl)-5,6-dihydro-2H-3,1-benzoxazocin-4-one (PubChem CID 139781566) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is (5S)-5-amino-10-[(1R)-1-(1H-indol-3-yl)ethyl]-1-(4-oxo-1,3-oxazol-2-yl)-5,6-dihydro-2H-3,1-benzoxazocin-4-one.

Molecular Properties

Compound Name(5S)-5-amino-10-[(1R)-1-(1H-indol-3-yl)ethyl]-1-(4-oxo-1,3-oxazol-2-yl)-5,6-dihydro-2H-3,1-benzoxazocin-4-one
PubChem CID139781566
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name(5S)-5-amino-10-[(1R)-1-(1H-indol-3-yl)ethyl]-1-(4-oxo-1,3-oxazol-2-yl)-5,6-dihydro-2H-3,1-benzoxazocin-4-one
SMILESC[C@@H](c1cccc2c1N(C1=NC(=O)CO1)COC(=O)[C@@H](N)C2)c1c[nH]c2ccccc12
InChIInChI=1S/C23H22N4O4/c1-13(17-10-25-19-8-3-2-6-16(17)19)15-7-4-5-14-9-18(24)22(29)31-12-27(21(14)15)23-26-20(28)11-30-23/h2-8,10,13,18,25H,9,11-12,24H2,1H3/t13-,18-/m0/s1
InChIKeyPRGPBXBBJWKFFA-UGSOOPFHSA-N
XLogP2.42
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5S)-5-amino-10-[(1R)-1-(1H-indol-3-yl)ethyl]-1-(4-oxo-1,3-oxazol-2-yl)-5,6-dihydro-2H-3,1-benzoxazocin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(1R)-1-(1H-indol-3-yl)ethyl]-1,3-oxazol-4-one
CID 140997684
3-propan-2-yl-1H-indole
CID 12534824
5-[1H-indol-3-yl(phenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11131857
2-[1-(1H-indol-3-yl)ethyl]-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one
CID 130424611
2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(1H-indol-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 4089115
(2S,3S)-3-(1H-indol-3-yl)butan-2-ol
CID 130705083
5-[1H-indol-3-yl(phenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 25098653
2-(1H-indol-3-yl)propan-1-amine
CID 6452095
5-[(S)-1H-indol-3-yl-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126115706
[(1R)-1-(1H-indol-3-yl)-2-methoxy-2-oxoethyl]azanium
CID 2374175
3-[(E)-5-methylhex-3-en-2-yl]-1H-indole
CID 102097534
2-(1H-indol-3-yl)propan-1-amine;hydrochloride
CID 11970278

Frequently Asked Questions

What is the IUPAC name of (5S)-5-amino-10-[(1R)-1-(1H-indol-3-yl)ethyl]-1-(4-oxo-1,3-oxazol-2-yl)-5,6-dihydro-2H-3,1-benzoxazocin-4-one?
The IUPAC name of (5S)-5-amino-10-[(1R)-1-(1H-indol-3-yl)ethyl]-1-(4-oxo-1,3-oxazol-2-yl)-5,6-dihydro-2H-3,1-benzoxazocin-4-one (CID 139781566) is (5S)-5-amino-10-[(1R)-1-(1H-indol-3-yl)ethyl]-1-(4-oxo-1,3-oxazol-2-yl)-5,6-dihydro-2H-3,1-benzoxazocin-4-one.
What is the SMILES notation for (5S)-5-amino-10-[(1R)-1-(1H-indol-3-yl)ethyl]-1-(4-oxo-1,3-oxazol-2-yl)-5,6-dihydro-2H-3,1-benzoxazocin-4-one?
The canonical SMILES for (5S)-5-amino-10-[(1R)-1-(1H-indol-3-yl)ethyl]-1-(4-oxo-1,3-oxazol-2-yl)-5,6-dihydro-2H-3,1-benzoxazocin-4-one is C[C@@H](c1cccc2c1N(C1=NC(=O)CO1)COC(=O)[C@@H](N)C2)c1c[nH]c2ccccc12.
What is the InChIKey of (5S)-5-amino-10-[(1R)-1-(1H-indol-3-yl)ethyl]-1-(4-oxo-1,3-oxazol-2-yl)-5,6-dihydro-2H-3,1-benzoxazocin-4-one?
The InChIKey is PRGPBXBBJWKFFA-UGSOOPFHSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-13(17-10-25-19-8-3-2-6-16(17)19)15-7-4-5-14-9-18(24)22(29)31-12-27(21(14)15)23-26-20(28)11-30-23/h2-8,10,13,18,25H,9,11-12,24H2,1H3/t13-,18-/m0/s1.
What are the key properties of (5S)-5-amino-10-[(1R)-1-(1H-indol-3-yl)ethyl]-1-(4-oxo-1,3-oxazol-2-yl)-5,6-dihydro-2H-3,1-benzoxazocin-4-one?
(5S)-5-amino-10-[(1R)-1-(1H-indol-3-yl)ethyl]-1-(4-oxo-1,3-oxazol-2-yl)-5,6-dihydro-2H-3,1-benzoxazocin-4-one has a molecular weight of 418.45 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-amino-10-[(1R)-1-(1H-indol-3-yl)ethyl]-1-(4-oxo-1,3-oxazol-2-yl)-5,6-dihydro-2H-3,1-benzoxazocin-4-one is sourced from PubChem (CID 139781566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).