(13R)-8-fluoro-13-(2-methylpropyl)-18-(2-thiophen-2-ylacetyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione

C27H33FN6O4S — CID 131925006

IUPAC(13R)-8-fluoro-13-(2-methylpropyl)-18-(2-thiophen-2-ylacetyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione
SMILESCC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)Cc2cccs2)CCNC1=O
InChIInChI=1S/C27H33FN6O4S/c1-18(2)14-23-27(37)29-8-10-33(25(35)16-21-4-3-13-39-21)9-7-20-17-34(32-31-20)11-12-38-24-6-5-19(28)15-22(24)26(36)30-23/h3-6,13,15,17-18,23H,7-12,14,16H2,1-2H3,(H,29,37)(H,30,36)/t23-/m1/s1
InChIKeyISZUSLQPDPFHQR-HSZRJFAPSA-N
MW556.66 g/mol
LogP2.45
Rot. Bonds4

About (13R)-8-fluoro-13-(2-methylpropyl)-18-(2-thiophen-2-ylacetyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione

(13R)-8-fluoro-13-(2-methylpropyl)-18-(2-thiophen-2-ylacetyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione (PubChem CID 131925006) has the molecular formula C27H33FN6O4S and a molecular weight of 556.66 g/mol. Its IUPAC name is (13R)-8-fluoro-13-(2-methylpropyl)-18-(2-thiophen-2-ylacetyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione.

Molecular Properties

Compound Name(13R)-8-fluoro-13-(2-methylpropyl)-18-(2-thiophen-2-ylacetyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione
PubChem CID131925006
Molecular FormulaC27H33FN6O4S
Molecular Weight556.66 g/mol
Exact Mass556.23
IUPAC Name(13R)-8-fluoro-13-(2-methylpropyl)-18-(2-thiophen-2-ylacetyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione
SMILESCC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)Cc2cccs2)CCNC1=O
InChIInChI=1S/C27H33FN6O4S/c1-18(2)14-23-27(37)29-8-10-33(25(35)16-21-4-3-13-39-21)9-7-20-17-34(32-31-20)11-12-38-24-6-5-19(28)15-22(24)26(36)30-23/h3-6,13,15,17-18,23H,7-12,14,16H2,1-2H3,(H,29,37)(H,30,36)/t23-/m1/s1
InChIKeyISZUSLQPDPFHQR-HSZRJFAPSA-N
XLogP2.45
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (13R)-8-fluoro-13-(2-methylpropyl)-18-(2-thiophen-2-ylacetyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-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

3-ethyl-1-methyl-N-{2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-1H-pyrazole-5-carboxamide
CID 45165970
(15R)-19-fluoro-15-isobutyl-10-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-2,3,8,9,10,11,12,13,15,16-decahydro-4,7-metheno-1,4,5,6,10,13,16-benzoxahexaazacyclononadecine-14,17-dione
CID 131894075
(15R)-10-(3-cyclobutylpropanoyl)-19-fluoro-15-isobutyl-2,3,8,9,10,11,12,13,15,16-decahydro-4,7-metheno-1,4,5,6,10,13,16-benzoxahexaazacyclononadecine-14,17-dione
CID 131907553
(15R)-10-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-19-fluoro-15-isobutyl-2,3,8,9,10,11,12,13,15,16-decahydro-4,7-metheno-1,4,5,6,10,13,16-benzoxahexaazacyclononadecine-14,17-dione
CID 131925993
(13R)-8-fluoro-13-(2-methylpropyl)-18-(1,3-thiazol-4-ylmethyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione
CID 131929796
(15R)-10-[(1-ethyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]-19-fluoro-15-isobutyl-2,3,8,9,10,11,12,13,15,16-decahydro-4,7-metheno-1,4,5,6,10,13,16-benzoxahexaazacyclononadecine-14,17-dione
CID 131947557
1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide
CID 69370659
1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(1-thiophen-2-ylethyl)triazole-4-carboxamide
CID 87800724
(12R,18R,21R)-21-benzyl-6-fluoro-20,23-dimethyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19-trione
CID 134353507
(12R,15R,18S)-18-benzyl-6-fluoro-15-(hydroxymethyl)-14,17-dimethyl-12-(2-methylpropyl)-3-oxa-11,14,17,20,29,30,31-heptazatricyclo[27.2.1.04,9]dotriaconta-1(32),4(9),5,7,30-pentaene-10,13,16,19-tetrone
CID 134353508
(12R,16S,18R)-6-fluoro-16-hydroxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone
CID 134353580
(12R,16S,18R,21R)-6-fluoro-16-hydroxy-20,21-dimethyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone
CID 134353585

Frequently Asked Questions

What is the IUPAC name of (13R)-8-fluoro-13-(2-methylpropyl)-18-(2-thiophen-2-ylacetyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione?
The IUPAC name of (13R)-8-fluoro-13-(2-methylpropyl)-18-(2-thiophen-2-ylacetyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione (CID 131925006) is (13R)-8-fluoro-13-(2-methylpropyl)-18-(2-thiophen-2-ylacetyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione.
What is the SMILES notation for (13R)-8-fluoro-13-(2-methylpropyl)-18-(2-thiophen-2-ylacetyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione?
The canonical SMILES for (13R)-8-fluoro-13-(2-methylpropyl)-18-(2-thiophen-2-ylacetyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione is CC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)Cc2cccs2)CCNC1=O.
What is the InChIKey of (13R)-8-fluoro-13-(2-methylpropyl)-18-(2-thiophen-2-ylacetyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione?
The InChIKey is ISZUSLQPDPFHQR-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H33FN6O4S/c1-18(2)14-23-27(37)29-8-10-33(25(35)16-21-4-3-13-39-21)9-7-20-17-34(32-31-20)11-12-38-24-6-5-19(28)15-22(24)26(36)30-23/h3-6,13,15,17-18,23H,7-12,14,16H2,1-2H3,(H,29,37)(H,30,36)/t23-/m1/s1.
What are the key properties of (13R)-8-fluoro-13-(2-methylpropyl)-18-(2-thiophen-2-ylacetyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione?
(13R)-8-fluoro-13-(2-methylpropyl)-18-(2-thiophen-2-ylacetyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione has a molecular weight of 556.66 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-8-fluoro-13-(2-methylpropyl)-18-(2-thiophen-2-ylacetyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione is sourced from PubChem (CID 131925006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).