(3S)-3-[3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one

C20H26N2O3 — CID 100903723

IUPAC(3S)-3-[3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1Nc2ccccc2C[C@@H]1CCC(=O)N1CCO[C@H]2CCCC[C@H]21
InChIInChI=1S/C20H26N2O3/c23-19(22-11-12-25-18-8-4-3-7-17(18)22)10-9-15-13-14-5-1-2-6-16(14)21-20(15)24/h1-2,5-6,15,17-18H,3-4,7-13H2,(H,21,24)/t15-,17+,18-/m0/s1
InChIKeyRXEVLTHIOOGXHY-JQHSSLGASA-N
MW342.44 g/mol
LogP2.75
Rot. Bonds3

About (3S)-3-[3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one

(3S)-3-[3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 100903723) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is (3S)-3-[3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name(3S)-3-[3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID100903723
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name(3S)-3-[3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1Nc2ccccc2C[C@@H]1CCC(=O)N1CCO[C@H]2CCCC[C@H]21
InChIInChI=1S/C20H26N2O3/c23-19(22-11-12-25-18-8-4-3-7-17(18)22)10-9-15-13-14-5-1-2-6-16(14)21-20(15)24/h1-2,5-6,15,17-18H,3-4,7-13H2,(H,21,24)/t15-,17+,18-/m0/s1
InChIKeyRXEVLTHIOOGXHY-JQHSSLGASA-N
XLogP2.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of (3S)-3-[3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one (CID 100903723) is (3S)-3-[3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for (3S)-3-[3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for (3S)-3-[3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one is O=C1Nc2ccccc2C[C@@H]1CCC(=O)N1CCO[C@H]2CCCC[C@H]21.
What is the InChIKey of (3S)-3-[3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is RXEVLTHIOOGXHY-JQHSSLGASA-N. The full InChI is InChI=1S/C20H26N2O3/c23-19(22-11-12-25-18-8-4-3-7-17(18)22)10-9-15-13-14-5-1-2-6-16(14)21-20(15)24/h1-2,5-6,15,17-18H,3-4,7-13H2,(H,21,24)/t15-,17+,18-/m0/s1.
What are the key properties of (3S)-3-[3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one?
(3S)-3-[3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 342.44 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 100903723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).