1-[4-(2-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]-4H-azepin-7-yl]-1,3-thiazol-2-yl]cyclohexan-1-ol

C29H30FN3OS — CID 143376402

IUPAC1-[4-(2-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]-4H-azepin-7-yl]-1,3-thiazol-2-yl]cyclohexan-1-ol
SMILESC[C@H](NC1=CCC=CC(c2sc(C3(O)CCCCC3)nc2-c2ccccc2F)=N1)c1ccccc1
InChIInChI=1S/C29H30FN3OS/c1-20(21-12-4-2-5-13-21)31-25-17-9-8-16-24(32-25)27-26(22-14-6-7-15-23(22)30)33-28(35-27)29(34)18-10-3-11-19-29/h2,4-8,12-17,20,31,34H,3,9-11,18-19H2,1H3/t20-/m0/s1
InChIKeyMENYIGIEIKPBQG-FQEVSTJZSA-N
MW487.64 g/mol
LogP7.04
Rot. Bonds6

About 1-[4-(2-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]-4H-azepin-7-yl]-1,3-thiazol-2-yl]cyclohexan-1-ol

1-[4-(2-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]-4H-azepin-7-yl]-1,3-thiazol-2-yl]cyclohexan-1-ol (PubChem CID 143376402) has the molecular formula C29H30FN3OS and a molecular weight of 487.64 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]-4H-azepin-7-yl]-1,3-thiazol-2-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]-4H-azepin-7-yl]-1,3-thiazol-2-yl]cyclohexan-1-ol
PubChem CID143376402
Molecular FormulaC29H30FN3OS
Molecular Weight487.64 g/mol
Exact Mass487.21
IUPAC Name1-[4-(2-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]-4H-azepin-7-yl]-1,3-thiazol-2-yl]cyclohexan-1-ol
SMILESC[C@H](NC1=CCC=CC(c2sc(C3(O)CCCCC3)nc2-c2ccccc2F)=N1)c1ccccc1
InChIInChI=1S/C29H30FN3OS/c1-20(21-12-4-2-5-13-21)31-25-17-9-8-16-24(32-25)27-26(22-14-6-7-15-23(22)30)33-28(35-27)29(34)18-10-3-11-19-29/h2,4-8,12-17,20,31,34H,3,9-11,18-19H2,1H3/t20-/m0/s1
InChIKeyMENYIGIEIKPBQG-FQEVSTJZSA-N
XLogP7.04
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]-4H-azepin-7-yl]-1,3-thiazol-2-yl]cyclohexan-1-ol?
The IUPAC name of 1-[4-(2-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]-4H-azepin-7-yl]-1,3-thiazol-2-yl]cyclohexan-1-ol (CID 143376402) is 1-[4-(2-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]-4H-azepin-7-yl]-1,3-thiazol-2-yl]cyclohexan-1-ol.
What is the SMILES notation for 1-[4-(2-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]-4H-azepin-7-yl]-1,3-thiazol-2-yl]cyclohexan-1-ol?
The canonical SMILES for 1-[4-(2-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]-4H-azepin-7-yl]-1,3-thiazol-2-yl]cyclohexan-1-ol is C[C@H](NC1=CCC=CC(c2sc(C3(O)CCCCC3)nc2-c2ccccc2F)=N1)c1ccccc1.
What is the InChIKey of 1-[4-(2-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]-4H-azepin-7-yl]-1,3-thiazol-2-yl]cyclohexan-1-ol?
The InChIKey is MENYIGIEIKPBQG-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H30FN3OS/c1-20(21-12-4-2-5-13-21)31-25-17-9-8-16-24(32-25)27-26(22-14-6-7-15-23(22)30)33-28(35-27)29(34)18-10-3-11-19-29/h2,4-8,12-17,20,31,34H,3,9-11,18-19H2,1H3/t20-/m0/s1.
What are the key properties of 1-[4-(2-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]-4H-azepin-7-yl]-1,3-thiazol-2-yl]cyclohexan-1-ol?
1-[4-(2-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]-4H-azepin-7-yl]-1,3-thiazol-2-yl]cyclohexan-1-ol has a molecular weight of 487.64 g/mol, XLogP of 7.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]-4H-azepin-7-yl]-1,3-thiazol-2-yl]cyclohexan-1-ol is sourced from PubChem (CID 143376402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).