(5aR)-8-benzyl-9-fluoro-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline

C20H23FN2 — CID 134155992

IUPAC(5aR)-8-benzyl-9-fluoro-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline
SMILESFc1ccc2c(c1Cc1ccccc1)CC[C@@H]1CNCCCN21
InChIInChI=1S/C20H23FN2/c21-19-9-10-20-17(18(19)13-15-5-2-1-3-6-15)8-7-16-14-22-11-4-12-23(16)20/h1-3,5-6,9-10,16,22H,4,7-8,11-14H2/t16-/m1/s1
InChIKeyHQVLVCSWADKTFR-MRXNPFEDSA-N
MW310.42 g/mol
LogP3.53
Rot. Bonds2

About (5aR)-8-benzyl-9-fluoro-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline

(5aR)-8-benzyl-9-fluoro-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline (PubChem CID 134155992) has the molecular formula C20H23FN2 and a molecular weight of 310.42 g/mol. Its IUPAC name is (5aR)-8-benzyl-9-fluoro-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline.

Molecular Properties

Compound Name(5aR)-8-benzyl-9-fluoro-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline
PubChem CID134155992
Molecular FormulaC20H23FN2
Molecular Weight310.42 g/mol
Exact Mass310.18
IUPAC Name(5aR)-8-benzyl-9-fluoro-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline
SMILESFc1ccc2c(c1Cc1ccccc1)CC[C@@H]1CNCCCN21
InChIInChI=1S/C20H23FN2/c21-19-9-10-20-17(18(19)13-15-5-2-1-3-6-15)8-7-16-14-22-11-4-12-23(16)20/h1-3,5-6,9-10,16,22H,4,7-8,11-14H2/t16-/m1/s1
InChIKeyHQVLVCSWADKTFR-MRXNPFEDSA-N
XLogP3.53
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5aR)-8-benzyl-9-fluoro-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR)-8-benzyl-9-fluoro-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline?
The IUPAC name of (5aR)-8-benzyl-9-fluoro-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline (CID 134155992) is (5aR)-8-benzyl-9-fluoro-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline.
What is the SMILES notation for (5aR)-8-benzyl-9-fluoro-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline?
The canonical SMILES for (5aR)-8-benzyl-9-fluoro-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline is Fc1ccc2c(c1Cc1ccccc1)CC[C@@H]1CNCCCN21.
What is the InChIKey of (5aR)-8-benzyl-9-fluoro-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline?
The InChIKey is HQVLVCSWADKTFR-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23FN2/c21-19-9-10-20-17(18(19)13-15-5-2-1-3-6-15)8-7-16-14-22-11-4-12-23(16)20/h1-3,5-6,9-10,16,22H,4,7-8,11-14H2/t16-/m1/s1.
What are the key properties of (5aR)-8-benzyl-9-fluoro-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline?
(5aR)-8-benzyl-9-fluoro-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline has a molecular weight of 310.42 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR)-8-benzyl-9-fluoro-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline is sourced from PubChem (CID 134155992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).