(5R)-5-[4-[(N-benzyl-2,4-difluoroanilino)methyl]phenyl]-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol

C31H29ClF2N2O — CID 46231645

IUPAC(5R)-5-[4-[(N-benzyl-2,4-difluoroanilino)methyl]phenyl]-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESCN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccc(CN(Cc3ccccc3)c3ccc(F)cc3F)cc2)C1
InChIInChI=1S/C31H29ClF2N2O/c1-35-14-13-24-15-28(32)31(37)17-26(24)27(20-35)23-9-7-22(8-10-23)19-36(18-21-5-3-2-4-6-21)30-12-11-25(33)16-29(30)34/h2-12,15-17,27,37H,13-14,18-20H2,1H3/t27-/m1/s1
InChIKeyAWUWWSPJQVWBIM-HHHXNRCGSA-N
MW519.04 g/mol
LogP7.15
Rot. Bonds6

About (5R)-5-[4-[(N-benzyl-2,4-difluoroanilino)methyl]phenyl]-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol

(5R)-5-[4-[(N-benzyl-2,4-difluoroanilino)methyl]phenyl]-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol (PubChem CID 46231645) has the molecular formula C31H29ClF2N2O and a molecular weight of 519.04 g/mol. Its IUPAC name is (5R)-5-[4-[(N-benzyl-2,4-difluoroanilino)methyl]phenyl]-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol.

Molecular Properties

Compound Name(5R)-5-[4-[(N-benzyl-2,4-difluoroanilino)methyl]phenyl]-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
PubChem CID46231645
Molecular FormulaC31H29ClF2N2O
Molecular Weight519.04 g/mol
Exact Mass518.19
IUPAC Name(5R)-5-[4-[(N-benzyl-2,4-difluoroanilino)methyl]phenyl]-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESCN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccc(CN(Cc3ccccc3)c3ccc(F)cc3F)cc2)C1
InChIInChI=1S/C31H29ClF2N2O/c1-35-14-13-24-15-28(32)31(37)17-26(24)27(20-35)23-9-7-22(8-10-23)19-36(18-21-5-3-2-4-6-21)30-12-11-25(33)16-29(30)34/h2-12,15-17,27,37H,13-14,18-20H2,1H3/t27-/m1/s1
InChIKeyAWUWWSPJQVWBIM-HHHXNRCGSA-N
XLogP7.15
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.04
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[4-[(N-benzyl-2,4-difluoroanilino)methyl]phenyl]-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The IUPAC name of (5R)-5-[4-[(N-benzyl-2,4-difluoroanilino)methyl]phenyl]-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol (CID 46231645) is (5R)-5-[4-[(N-benzyl-2,4-difluoroanilino)methyl]phenyl]-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol.
What is the SMILES notation for (5R)-5-[4-[(N-benzyl-2,4-difluoroanilino)methyl]phenyl]-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The canonical SMILES for (5R)-5-[4-[(N-benzyl-2,4-difluoroanilino)methyl]phenyl]-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol is CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccc(CN(Cc3ccccc3)c3ccc(F)cc3F)cc2)C1.
What is the InChIKey of (5R)-5-[4-[(N-benzyl-2,4-difluoroanilino)methyl]phenyl]-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The InChIKey is AWUWWSPJQVWBIM-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H29ClF2N2O/c1-35-14-13-24-15-28(32)31(37)17-26(24)27(20-35)23-9-7-22(8-10-23)19-36(18-21-5-3-2-4-6-21)30-12-11-25(33)16-29(30)34/h2-12,15-17,27,37H,13-14,18-20H2,1H3/t27-/m1/s1.
What are the key properties of (5R)-5-[4-[(N-benzyl-2,4-difluoroanilino)methyl]phenyl]-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
(5R)-5-[4-[(N-benzyl-2,4-difluoroanilino)methyl]phenyl]-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol has a molecular weight of 519.04 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[4-[(N-benzyl-2,4-difluoroanilino)methyl]phenyl]-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol is sourced from PubChem (CID 46231645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).