[(4S,4aS,8aR)-2-[(2S)-2-methyl-3-(2-methyl-1,3-benzoxazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone

C32H40F2N4O2 — CID 46865535

IUPAC[(4S,4aS,8aR)-2-[(2S)-2-methyl-3-(2-methyl-1,3-benzoxazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone
SMILESCc1nc2cc(C[C@H](C)CN3C[C@@H]4CCCC[C@@H]4[C@H](C(=O)N4CCN(c5ccc(F)c(F)c5)CC4)C3)ccc2o1
InChIInChI=1S/C32H40F2N4O2/c1-21(15-23-7-10-31-30(16-23)35-22(2)40-31)18-36-19-24-5-3-4-6-26(24)27(20-36)32(39)38-13-11-37(12-14-38)25-8-9-28(33)29(34)17-25/h7-10,16-17,21,24,26-27H,3-6,11-15,18-20H2,1-2H3/t21-,24-,26-,27+/m0/s1
InChIKeyORWKFKYYOVHTJR-FOEQRGQYSA-N
MW550.69 g/mol
LogP5.68
Rot. Bonds6

About [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-(2-methyl-1,3-benzoxazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone

[(4S,4aS,8aR)-2-[(2S)-2-methyl-3-(2-methyl-1,3-benzoxazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone (PubChem CID 46865535) has the molecular formula C32H40F2N4O2 and a molecular weight of 550.69 g/mol. Its IUPAC name is [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-(2-methyl-1,3-benzoxazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(4S,4aS,8aR)-2-[(2S)-2-methyl-3-(2-methyl-1,3-benzoxazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone
PubChem CID46865535
Molecular FormulaC32H40F2N4O2
Molecular Weight550.69 g/mol
Exact Mass550.31
IUPAC Name[(4S,4aS,8aR)-2-[(2S)-2-methyl-3-(2-methyl-1,3-benzoxazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone
SMILESCc1nc2cc(C[C@H](C)CN3C[C@@H]4CCCC[C@@H]4[C@H](C(=O)N4CCN(c5ccc(F)c(F)c5)CC4)C3)ccc2o1
InChIInChI=1S/C32H40F2N4O2/c1-21(15-23-7-10-31-30(16-23)35-22(2)40-31)18-36-19-24-5-3-4-6-26(24)27(20-36)32(39)38-13-11-37(12-14-38)25-8-9-28(33)29(34)17-25/h7-10,16-17,21,24,26-27H,3-6,11-15,18-20H2,1-2H3/t21-,24-,26-,27+/m0/s1
InChIKeyORWKFKYYOVHTJR-FOEQRGQYSA-N
XLogP5.68
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.69
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-(2-methyl-1,3-benzoxazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-(2-methyl-1,3-benzoxazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-(2-methyl-1,3-benzoxazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone (CID 46865535) is [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-(2-methyl-1,3-benzoxazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-(2-methyl-1,3-benzoxazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-(2-methyl-1,3-benzoxazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone is Cc1nc2cc(C[C@H](C)CN3C[C@@H]4CCCC[C@@H]4[C@H](C(=O)N4CCN(c5ccc(F)c(F)c5)CC4)C3)ccc2o1.
What is the InChIKey of [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-(2-methyl-1,3-benzoxazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone?
The InChIKey is ORWKFKYYOVHTJR-FOEQRGQYSA-N. The full InChI is InChI=1S/C32H40F2N4O2/c1-21(15-23-7-10-31-30(16-23)35-22(2)40-31)18-36-19-24-5-3-4-6-26(24)27(20-36)32(39)38-13-11-37(12-14-38)25-8-9-28(33)29(34)17-25/h7-10,16-17,21,24,26-27H,3-6,11-15,18-20H2,1-2H3/t21-,24-,26-,27+/m0/s1.
What are the key properties of [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-(2-methyl-1,3-benzoxazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone?
[(4S,4aS,8aR)-2-[(2S)-2-methyl-3-(2-methyl-1,3-benzoxazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone has a molecular weight of 550.69 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-(2-methyl-1,3-benzoxazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46865535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).