(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

C29H36FN5O5 — CID 146117142

IUPAC(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
SMILESCC(C)CCN1C[C@@H]2OCC(=O)N3CCN(C(=O)c4ccccc4F)C[C@H]3COc3ncccc3C(=O)N[C@@H]2C1
InChIInChI=1S/C29H36FN5O5/c1-19(2)9-11-33-15-24-25(16-33)39-18-26(36)35-13-12-34(29(38)21-6-3-4-8-23(21)30)14-20(35)17-40-28-22(27(37)32-24)7-5-10-31-28/h3-8,10,19-20,24-25H,9,11-18H2,1-2H3,(H,32,37)/t20-,24+,25-/m0/s1
InChIKeyQVKAVVHQXLAKIE-AMDXRBSFSA-N
MW553.64 g/mol
LogP1.81
Rot. Bonds4

About (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

(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 (PubChem CID 146117142) has the molecular formula C29H36FN5O5 and a molecular weight of 553.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146117142
Molecular FormulaC29H36FN5O5
Molecular Weight553.64 g/mol
Exact Mass553.27
IUPAC Name(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
SMILESCC(C)CCN1C[C@@H]2OCC(=O)N3CCN(C(=O)c4ccccc4F)C[C@H]3COc3ncccc3C(=O)N[C@@H]2C1
InChIInChI=1S/C29H36FN5O5/c1-19(2)9-11-33-15-24-25(16-33)39-18-26(36)35-13-12-34(29(38)21-6-3-4-8-23(21)30)14-20(35)17-40-28-22(27(37)32-24)7-5-10-31-28/h3-8,10,19-20,24-25H,9,11-18H2,1-2H3,(H,32,37)/t20-,24+,25-/m0/s1
InChIKeyQVKAVVHQXLAKIE-AMDXRBSFSA-N
XLogP1.81
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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-[(4-methylsulfonylphenyl)methyl]-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 146117208
(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
(1S,8S,19R)-21-[(2-chlorophenyl)methyl]-6-(2-methoxyacetyl)-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 146117214
(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
3-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 100726928
(2-fluorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90589973
[2-(1H-imidazol-2-yl)phenyl]-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone
CID 133138018
(8aR)-7-(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 126441579
2-(2,3-difluorobenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82855932

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CCN1C[C@@H]2OCC(=O)N3CCN(C(=O)c4ccccc4F)C[C@H]3COc3ncccc3C(=O)N[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is QVKAVVHQXLAKIE-AMDXRBSFSA-N. The full InChI is InChI=1S/C29H36FN5O5/c1-19(2)9-11-33-15-24-25(16-33)39-18-26(36)35-13-12-34(29(38)21-6-3-4-8-23(21)30)14-20(35)17-40-28-22(27(37)32-24)7-5-10-31-28/h3-8,10,19-20,24-25H,9,11-18H2,1-2H3,(H,32,37)/t20-,24+,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 553.64 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146117142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).