(6aS)-5-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluoro-6a,8-dimethyl-1,2,10a,11-tetrahydrobenzo[b][1]benzazepine

C23H29FN2 — CID 139447422

IUPAC(6aS)-5-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluoro-6a,8-dimethyl-1,2,10a,11-tetrahydrobenzo[b][1]benzazepine
SMILESCCN1CC=C(C2=C[C@]3(C)C=C(C)C=CC3NC3=C2C=C(F)CC3)CC1
InChIInChI=1S/C23H29FN2/c1-4-26-11-9-17(10-12-26)20-15-23(3)14-16(2)5-8-22(23)25-21-7-6-18(24)13-19(20)21/h5,8-9,13-15,22,25H,4,6-7,10-12H2,1-3H3/t22?,23-/m0/s1
InChIKeyDEMIFCYPNREYIH-WCSIJFPASA-N
MW352.50 g/mol
LogP4.96
Rot. Bonds2

About (6aS)-5-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluoro-6a,8-dimethyl-1,2,10a,11-tetrahydrobenzo[b][1]benzazepine

(6aS)-5-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluoro-6a,8-dimethyl-1,2,10a,11-tetrahydrobenzo[b][1]benzazepine (PubChem CID 139447422) has the molecular formula C23H29FN2 and a molecular weight of 352.50 g/mol. Its IUPAC name is (6aS)-5-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluoro-6a,8-dimethyl-1,2,10a,11-tetrahydrobenzo[b][1]benzazepine.

Molecular Properties

Compound Name(6aS)-5-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluoro-6a,8-dimethyl-1,2,10a,11-tetrahydrobenzo[b][1]benzazepine
PubChem CID139447422
Molecular FormulaC23H29FN2
Molecular Weight352.50 g/mol
Exact Mass352.23
IUPAC Name(6aS)-5-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluoro-6a,8-dimethyl-1,2,10a,11-tetrahydrobenzo[b][1]benzazepine
SMILESCCN1CC=C(C2=C[C@]3(C)C=C(C)C=CC3NC3=C2C=C(F)CC3)CC1
InChIInChI=1S/C23H29FN2/c1-4-26-11-9-17(10-12-26)20-15-23(3)14-16(2)5-8-22(23)25-21-7-6-18(24)13-19(20)21/h5,8-9,13-15,22,25H,4,6-7,10-12H2,1-3H3/t22?,23-/m0/s1
InChIKeyDEMIFCYPNREYIH-WCSIJFPASA-N
XLogP4.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6aS)-5-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluoro-6a,8-dimethyl-1,2,10a,11-tetrahydrobenzo[b][1]benzazepine?
The IUPAC name of (6aS)-5-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluoro-6a,8-dimethyl-1,2,10a,11-tetrahydrobenzo[b][1]benzazepine (CID 139447422) is (6aS)-5-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluoro-6a,8-dimethyl-1,2,10a,11-tetrahydrobenzo[b][1]benzazepine.
What is the SMILES notation for (6aS)-5-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluoro-6a,8-dimethyl-1,2,10a,11-tetrahydrobenzo[b][1]benzazepine?
The canonical SMILES for (6aS)-5-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluoro-6a,8-dimethyl-1,2,10a,11-tetrahydrobenzo[b][1]benzazepine is CCN1CC=C(C2=C[C@]3(C)C=C(C)C=CC3NC3=C2C=C(F)CC3)CC1.
What is the InChIKey of (6aS)-5-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluoro-6a,8-dimethyl-1,2,10a,11-tetrahydrobenzo[b][1]benzazepine?
The InChIKey is DEMIFCYPNREYIH-WCSIJFPASA-N. The full InChI is InChI=1S/C23H29FN2/c1-4-26-11-9-17(10-12-26)20-15-23(3)14-16(2)5-8-22(23)25-21-7-6-18(24)13-19(20)21/h5,8-9,13-15,22,25H,4,6-7,10-12H2,1-3H3/t22?,23-/m0/s1.
What are the key properties of (6aS)-5-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluoro-6a,8-dimethyl-1,2,10a,11-tetrahydrobenzo[b][1]benzazepine?
(6aS)-5-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluoro-6a,8-dimethyl-1,2,10a,11-tetrahydrobenzo[b][1]benzazepine has a molecular weight of 352.50 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-5-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluoro-6a,8-dimethyl-1,2,10a,11-tetrahydrobenzo[b][1]benzazepine is sourced from PubChem (CID 139447422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).