(8-bromoquinolin-6-yl)-[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone

C26H21BrF2N4O — CID 159778578

IUPAC(8-bromoquinolin-6-yl)-[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
SMILESCn1nc2c(c1-c1cc(F)cc(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1cc(Br)c2ncccc2c1
InChIInChI=1S/C26H21BrF2N4O/c1-32-25(15-9-17(28)12-18(29)10-15)20-13-19-5-2-6-22(24(20)31-32)33(19)26(34)16-8-14-4-3-7-30-23(14)21(27)11-16/h3-4,7-12,19,22H,2,5-6,13H2,1H3/t19-,22+/m0/s1
InChIKeyNHBIFYVPGJZXQW-SIKLNZKXSA-N
MW523.38 g/mol
LogP5.97
Rot. Bonds2

About (8-bromoquinolin-6-yl)-[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone

(8-bromoquinolin-6-yl)-[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone (PubChem CID 159778578) has the molecular formula C26H21BrF2N4O and a molecular weight of 523.38 g/mol. Its IUPAC name is (8-bromoquinolin-6-yl)-[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone.

Molecular Properties

Compound Name(8-bromoquinolin-6-yl)-[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
PubChem CID159778578
Molecular FormulaC26H21BrF2N4O
Molecular Weight523.38 g/mol
Exact Mass522.09
IUPAC Name(8-bromoquinolin-6-yl)-[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
SMILESCn1nc2c(c1-c1cc(F)cc(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1cc(Br)c2ncccc2c1
InChIInChI=1S/C26H21BrF2N4O/c1-32-25(15-9-17(28)12-18(29)10-15)20-13-19-5-2-6-22(24(20)31-32)33(19)26(34)16-8-14-4-3-7-30-23(14)21(27)11-16/h3-4,7-12,19,22H,2,5-6,13H2,1H3/t19-,22+/m0/s1
InChIKeyNHBIFYVPGJZXQW-SIKLNZKXSA-N
XLogP5.97
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.38
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8-bromoquinolin-6-yl)-[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The IUPAC name of (8-bromoquinolin-6-yl)-[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone (CID 159778578) is (8-bromoquinolin-6-yl)-[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone.
What is the SMILES notation for (8-bromoquinolin-6-yl)-[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The canonical SMILES for (8-bromoquinolin-6-yl)-[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone is Cn1nc2c(c1-c1cc(F)cc(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1cc(Br)c2ncccc2c1.
What is the InChIKey of (8-bromoquinolin-6-yl)-[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The InChIKey is NHBIFYVPGJZXQW-SIKLNZKXSA-N. The full InChI is InChI=1S/C26H21BrF2N4O/c1-32-25(15-9-17(28)12-18(29)10-15)20-13-19-5-2-6-22(24(20)31-32)33(19)26(34)16-8-14-4-3-7-30-23(14)21(27)11-16/h3-4,7-12,19,22H,2,5-6,13H2,1H3/t19-,22+/m0/s1.
What are the key properties of (8-bromoquinolin-6-yl)-[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
(8-bromoquinolin-6-yl)-[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone has a molecular weight of 523.38 g/mol, XLogP of 5.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-bromoquinolin-6-yl)-[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone is sourced from PubChem (CID 159778578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).