(4R,8S,17S)-6-(cyclohexylmethyl)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione

C31H38FN5O5 — CID 146117135

IUPAC(4R,8S,17S)-6-(cyclohexylmethyl)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione
SMILESO=C1N[C@@H]2CN(CC3CCCCC3)C[C@@H]2OCC(=O)N2CCN(C(=O)c3ccccc3F)C[C@H]2COc2ncccc21
InChIInChI=1S/C31H38FN5O5/c32-25-11-5-4-9-23(25)31(40)36-13-14-37-22(16-36)19-42-30-24(10-6-12-33-30)29(39)34-26-17-35(15-21-7-2-1-3-8-21)18-27(26)41-20-28(37)38/h4-6,9-12,21-22,26-27H,1-3,7-8,13-20H2,(H,34,39)/t22-,26+,27-/m0/s1
InChIKeyZGKIQKLMEODAKC-FDJWOJMMSA-N
MW579.67 g/mol
LogP2.35
Rot. Bonds3

About (4R,8S,17S)-6-(cyclohexylmethyl)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione

(4R,8S,17S)-6-(cyclohexylmethyl)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione (PubChem CID 146117135) has the molecular formula C31H38FN5O5 and a molecular weight of 579.67 g/mol. Its IUPAC name is (4R,8S,17S)-6-(cyclohexylmethyl)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione.

Molecular Properties

Compound Name(4R,8S,17S)-6-(cyclohexylmethyl)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione
PubChem CID146117135
Molecular FormulaC31H38FN5O5
Molecular Weight579.67 g/mol
Exact Mass579.29
IUPAC Name(4R,8S,17S)-6-(cyclohexylmethyl)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione
SMILESO=C1N[C@@H]2CN(CC3CCCCC3)C[C@@H]2OCC(=O)N2CCN(C(=O)c3ccccc3F)C[C@H]2COc2ncccc21
InChIInChI=1S/C31H38FN5O5/c32-25-11-5-4-9-23(25)31(40)36-13-14-37-22(16-36)19-42-30-24(10-6-12-33-30)29(39)34-26-17-35(15-21-7-2-1-3-8-21)18-27(26)41-20-28(37)38/h4-6,9-12,21-22,26-27H,1-3,7-8,13-20H2,(H,34,39)/t22-,26+,27-/m0/s1
InChIKeyZGKIQKLMEODAKC-FDJWOJMMSA-N
XLogP2.35
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.67
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4R,8S,17S)-6-(cyclohexylmethyl)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,8S,17S)-15-(2-fluorobenzoyl)-6-(3-methylbutyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione
CID 146117142
(4R,8S,17S)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione
CID 146117163
(1S,8S,19R)-6-benzoyl-21-(cyclohexylmethyl)-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione
CID 146117191
(1S,8S,19R)-6-benzoyl-21-(thiophen-2-ylmethyl)-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione
CID 146117203
3-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 100726928
(4S)-12-(cyclohexylmethyl)-6-(2-methoxyacetyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione
CID 146117007
(1S,8S,19R)-6-(2-methoxyacetyl)-21-(pyridin-3-ylmethyl)-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione
CID 146117226
6-[(3R)-1-(2-fluorobenzoyl)piperidin-3-yl]-1H-pyrimidin-2-one
CID 125019436
1-[1-[1-(2-fluorobenzoyl)piperidine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-one
CID 134799253
(2-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 90608763
(4-cyclopentylpiperazin-1-yl)-(2-fluorophenyl)methanone
CID 796441
[(3R)-3-(2-aminoethyl)piperidin-1-yl]-[2-(2-fluorophenyl)phenyl]methanone
CID 28766858

Frequently Asked Questions

What is the IUPAC name of (4R,8S,17S)-6-(cyclohexylmethyl)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione?
The IUPAC name of (4R,8S,17S)-6-(cyclohexylmethyl)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione (CID 146117135) is (4R,8S,17S)-6-(cyclohexylmethyl)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione.
What is the SMILES notation for (4R,8S,17S)-6-(cyclohexylmethyl)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione?
The canonical SMILES for (4R,8S,17S)-6-(cyclohexylmethyl)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione is O=C1N[C@@H]2CN(CC3CCCCC3)C[C@@H]2OCC(=O)N2CCN(C(=O)c3ccccc3F)C[C@H]2COc2ncccc21.
What is the InChIKey of (4R,8S,17S)-6-(cyclohexylmethyl)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione?
The InChIKey is ZGKIQKLMEODAKC-FDJWOJMMSA-N. The full InChI is InChI=1S/C31H38FN5O5/c32-25-11-5-4-9-23(25)31(40)36-13-14-37-22(16-36)19-42-30-24(10-6-12-33-30)29(39)34-26-17-35(15-21-7-2-1-3-8-21)18-27(26)41-20-28(37)38/h4-6,9-12,21-22,26-27H,1-3,7-8,13-20H2,(H,34,39)/t22-,26+,27-/m0/s1.
What are the key properties of (4R,8S,17S)-6-(cyclohexylmethyl)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione?
(4R,8S,17S)-6-(cyclohexylmethyl)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione has a molecular weight of 579.67 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8S,17S)-6-(cyclohexylmethyl)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione is sourced from PubChem (CID 146117135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).