1-(cyclohexylmethyl)-3-(3-fluorophenyl)-1-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]urea

C29H38FN3O2 — CID 67184874

IUPAC1-(cyclohexylmethyl)-3-(3-fluorophenyl)-1-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]urea
SMILESO=C(Nc1cccc(F)c1)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)CC1CCCCC1
InChIInChI=1S/C29H38FN3O2/c30-24-9-5-10-25(19-24)31-29(35)32(20-21-6-2-1-3-7-21)14-15-33-26-12-13-27(33)17-23(16-26)22-8-4-11-28(34)18-22/h4-5,8-11,18-19,21,23,26-27,34H,1-3,6-7,12-17,20H2,(H,31,35)/t23?,26-,27+
InChIKeyMJTJFVOVKDZODC-NVCFSDIOSA-N
MW479.64 g/mol
LogP6.36
Rot. Bonds7

About 1-(cyclohexylmethyl)-3-(3-fluorophenyl)-1-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]urea

1-(cyclohexylmethyl)-3-(3-fluorophenyl)-1-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]urea (PubChem CID 67184874) has the molecular formula C29H38FN3O2 and a molecular weight of 479.64 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-3-(3-fluorophenyl)-1-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]urea.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-3-(3-fluorophenyl)-1-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]urea
PubChem CID67184874
Molecular FormulaC29H38FN3O2
Molecular Weight479.64 g/mol
Exact Mass479.29
IUPAC Name1-(cyclohexylmethyl)-3-(3-fluorophenyl)-1-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]urea
SMILESO=C(Nc1cccc(F)c1)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)CC1CCCCC1
InChIInChI=1S/C29H38FN3O2/c30-24-9-5-10-25(19-24)31-29(35)32(20-21-6-2-1-3-7-21)14-15-33-26-12-13-27(33)17-23(16-26)22-8-4-11-28(34)18-22/h4-5,8-11,18-19,21,23,26-27,34H,1-3,6-7,12-17,20H2,(H,31,35)/t23?,26-,27+
InChIKeyMJTJFVOVKDZODC-NVCFSDIOSA-N
XLogP6.36
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.64
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-3-(3-fluorophenyl)-1-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]urea?
The IUPAC name of 1-(cyclohexylmethyl)-3-(3-fluorophenyl)-1-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]urea (CID 67184874) is 1-(cyclohexylmethyl)-3-(3-fluorophenyl)-1-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]urea.
What is the SMILES notation for 1-(cyclohexylmethyl)-3-(3-fluorophenyl)-1-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]urea?
The canonical SMILES for 1-(cyclohexylmethyl)-3-(3-fluorophenyl)-1-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]urea is O=C(Nc1cccc(F)c1)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)CC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-3-(3-fluorophenyl)-1-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]urea?
The InChIKey is MJTJFVOVKDZODC-NVCFSDIOSA-N. The full InChI is InChI=1S/C29H38FN3O2/c30-24-9-5-10-25(19-24)31-29(35)32(20-21-6-2-1-3-7-21)14-15-33-26-12-13-27(33)17-23(16-26)22-8-4-11-28(34)18-22/h4-5,8-11,18-19,21,23,26-27,34H,1-3,6-7,12-17,20H2,(H,31,35)/t23?,26-,27+.
What are the key properties of 1-(cyclohexylmethyl)-3-(3-fluorophenyl)-1-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]urea?
1-(cyclohexylmethyl)-3-(3-fluorophenyl)-1-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]urea has a molecular weight of 479.64 g/mol, XLogP of 6.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-3-(3-fluorophenyl)-1-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]urea is sourced from PubChem (CID 67184874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).