(3R,5S,9S)-N-cyclohexyl-5-[(4-fluorophenyl)methoxy]-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide

C24H31FN4O4 — CID 163144799

IUPAC(3R,5S,9S)-N-cyclohexyl-5-[(4-fluorophenyl)methoxy]-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide
SMILESO=C(NC1CCCCC1)N1CCN2C(=O)[C@H]3C[C@H](OCc4ccc(F)cc4)CN3C(=O)[C@@H]2C1
InChIInChI=1S/C24H31FN4O4/c25-17-8-6-16(7-9-17)15-33-19-12-20-22(30)28-11-10-27(14-21(28)23(31)29(20)13-19)24(32)26-18-4-2-1-3-5-18/h6-9,18-21H,1-5,10-15H2,(H,26,32)/t19-,20+,21-/m0/s1
InChIKeyLDJYQQDFAPWOSV-HBMCJLEFSA-N
MW458.53 g/mol
LogP1.88
Rot. Bonds4

About (3R,5S,9S)-N-cyclohexyl-5-[(4-fluorophenyl)methoxy]-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide

(3R,5S,9S)-N-cyclohexyl-5-[(4-fluorophenyl)methoxy]-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide (PubChem CID 163144799) has the molecular formula C24H31FN4O4 and a molecular weight of 458.53 g/mol. Its IUPAC name is (3R,5S,9S)-N-cyclohexyl-5-[(4-fluorophenyl)methoxy]-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide.

Molecular Properties

Compound Name(3R,5S,9S)-N-cyclohexyl-5-[(4-fluorophenyl)methoxy]-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide
PubChem CID163144799
Molecular FormulaC24H31FN4O4
Molecular Weight458.53 g/mol
Exact Mass458.23
IUPAC Name(3R,5S,9S)-N-cyclohexyl-5-[(4-fluorophenyl)methoxy]-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide
SMILESO=C(NC1CCCCC1)N1CCN2C(=O)[C@H]3C[C@H](OCc4ccc(F)cc4)CN3C(=O)[C@@H]2C1
InChIInChI=1S/C24H31FN4O4/c25-17-8-6-16(7-9-17)15-33-19-12-20-22(30)28-11-10-27(14-21(28)23(31)29(20)13-19)24(32)26-18-4-2-1-3-5-18/h6-9,18-21H,1-5,10-15H2,(H,26,32)/t19-,20+,21-/m0/s1
InChIKeyLDJYQQDFAPWOSV-HBMCJLEFSA-N
XLogP1.88
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,5S,9S)-N-cyclohexyl-5-[(4-fluorophenyl)methoxy]-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide with MolForge

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Related Compounds

(7S,9aR)-N-cyclohexyl-8-methyl-7-(2-methylpropyl)-6,9-dioxo-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 56854247
(7S,9aR)-N-cyclohexyl-7-ethyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 56859198
N,2-dicyclohexyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
CID 85006133
N-cyclopentyl-4-[2-(4-fluorophenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110811571
N-cyclopentyl-4-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]piperidine-1-carboxamide
CID 53098489
(4-fluorophenyl) N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]carbamate
CID 126460634
cyclopentyl-[3-[(4-fluorophenyl)methoxy]piperidin-1-yl]methanone
CID 46153645
(7S,9aR)-N-cyclohexyl-6,9-dioxo-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 7156537
N-cyclopentyl-4-(2,5-difluorobenzoyl)piperazine-1-carboxamide
CID 110812430
N-cyclohexyl-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]piperidine-1-carboxamide
CID 53057684
(3R,5S,9S)-11-benzoyl-5-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 163130137
N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-4-fluorobenzamide
CID 126461569

Frequently Asked Questions

What is the IUPAC name of (3R,5S,9S)-N-cyclohexyl-5-[(4-fluorophenyl)methoxy]-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide?
The IUPAC name of (3R,5S,9S)-N-cyclohexyl-5-[(4-fluorophenyl)methoxy]-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide (CID 163144799) is (3R,5S,9S)-N-cyclohexyl-5-[(4-fluorophenyl)methoxy]-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide.
What is the SMILES notation for (3R,5S,9S)-N-cyclohexyl-5-[(4-fluorophenyl)methoxy]-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide?
The canonical SMILES for (3R,5S,9S)-N-cyclohexyl-5-[(4-fluorophenyl)methoxy]-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide is O=C(NC1CCCCC1)N1CCN2C(=O)[C@H]3C[C@H](OCc4ccc(F)cc4)CN3C(=O)[C@@H]2C1.
What is the InChIKey of (3R,5S,9S)-N-cyclohexyl-5-[(4-fluorophenyl)methoxy]-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide?
The InChIKey is LDJYQQDFAPWOSV-HBMCJLEFSA-N. The full InChI is InChI=1S/C24H31FN4O4/c25-17-8-6-16(7-9-17)15-33-19-12-20-22(30)28-11-10-27(14-21(28)23(31)29(20)13-19)24(32)26-18-4-2-1-3-5-18/h6-9,18-21H,1-5,10-15H2,(H,26,32)/t19-,20+,21-/m0/s1.
What are the key properties of (3R,5S,9S)-N-cyclohexyl-5-[(4-fluorophenyl)methoxy]-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide?
(3R,5S,9S)-N-cyclohexyl-5-[(4-fluorophenyl)methoxy]-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide has a molecular weight of 458.53 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,9S)-N-cyclohexyl-5-[(4-fluorophenyl)methoxy]-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide is sourced from PubChem (CID 163144799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).