1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone

C22H23FN6O — CID 7291311

IUPAC1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone
SMILESCc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)Cn1nnc(-c2ccccc2F)n1
InChIInChI=1S/C22H23FN6O/c1-14-7-8-19-16(11-14)17-12-27(2)10-9-20(17)29(19)21(30)13-28-25-22(24-26-28)15-5-3-4-6-18(15)23/h3-8,11,17,20H,9-10,12-13H2,1-2H3/t17-,20+/m0/s1
InChIKeyFSCVDPOZJLMSOL-FXAWDEMLSA-N
MW406.47 g/mol
LogP2.62
Rot. Bonds3

About 1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone

1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone (PubChem CID 7291311) has the molecular formula C22H23FN6O and a molecular weight of 406.47 g/mol. Its IUPAC name is 1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone
PubChem CID7291311
Molecular FormulaC22H23FN6O
Molecular Weight406.47 g/mol
Exact Mass406.19
IUPAC Name1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone
SMILESCc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)Cn1nnc(-c2ccccc2F)n1
InChIInChI=1S/C22H23FN6O/c1-14-7-8-19-16(11-14)17-12-27(2)10-9-20(17)29(19)21(30)13-28-25-22(24-26-28)15-5-3-4-6-18(15)23/h3-8,11,17,20H,9-10,12-13H2,1-2H3/t17-,20+/m0/s1
InChIKeyFSCVDPOZJLMSOL-FXAWDEMLSA-N
XLogP2.62
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone?
The IUPAC name of 1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone (CID 7291311) is 1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone?
The canonical SMILES for 1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone is Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)Cn1nnc(-c2ccccc2F)n1.
What is the InChIKey of 1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone?
The InChIKey is FSCVDPOZJLMSOL-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H23FN6O/c1-14-7-8-19-16(11-14)17-12-27(2)10-9-20(17)29(19)21(30)13-28-25-22(24-26-28)15-5-3-4-6-18(15)23/h3-8,11,17,20H,9-10,12-13H2,1-2H3/t17-,20+/m0/s1.
What are the key properties of 1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone?
1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone has a molecular weight of 406.47 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 7291311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).