(13R)-8-fluoro-13-(2-methylpropyl)-18-(1,3-thiazole-4-carbonyl)-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

C25H30FN7O4S — CID 131891123

IUPAC(13R)-8-fluoro-13-(2-methylpropyl)-18-(1,3-thiazole-4-carbonyl)-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)c2cscn2)CCNC1=O
InChIInChI=1S/C25H30FN7O4S/c1-16(2)11-20-24(35)27-6-8-32(25(36)21-14-38-15-28-21)7-5-18-13-33(31-30-18)9-10-37-22-4-3-17(26)12-19(22)23(34)29-20/h3-4,12-16,20H,5-11H2,1-2H3,(H,27,35)(H,29,34)/t20-/m1/s1
InChIKeyPANGEAOGVGRXCN-HXUWFJFHSA-N
MW543.63 g/mol
LogP1.91
Rot. Bonds3

About (13R)-8-fluoro-13-(2-methylpropyl)-18-(1,3-thiazole-4-carbonyl)-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-(1,3-thiazole-4-carbonyl)-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 131891123) has the molecular formula C25H30FN7O4S and a molecular weight of 543.63 g/mol. Its IUPAC name is (13R)-8-fluoro-13-(2-methylpropyl)-18-(1,3-thiazole-4-carbonyl)-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-(1,3-thiazole-4-carbonyl)-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 CID131891123
Molecular FormulaC25H30FN7O4S
Molecular Weight543.63 g/mol
Exact Mass543.21
IUPAC Name(13R)-8-fluoro-13-(2-methylpropyl)-18-(1,3-thiazole-4-carbonyl)-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)c2cscn2)CCNC1=O
InChIInChI=1S/C25H30FN7O4S/c1-16(2)11-20-24(35)27-6-8-32(25(36)21-14-38-15-28-21)7-5-18-13-33(31-30-18)9-10-37-22-4-3-17(26)12-19(22)23(34)29-20/h3-4,12-16,20H,5-11H2,1-2H3,(H,27,35)(H,29,34)/t20-/m1/s1
InChIKeyPANGEAOGVGRXCN-HXUWFJFHSA-N
XLogP1.91
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.63
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (13R)-8-fluoro-13-(2-methylpropyl)-18-(1,3-thiazole-4-carbonyl)-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

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Related Compounds

1-cyclopropyl-N-(1-{[4-(1,3-thiazol-4-ylmethoxy)phenyl]methyl}azetidin-3-yl)-1H-1,2,3-triazole-4-carboxamide
CID 132220079
3-(2-methoxybenzoyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 75191946
(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
(12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone
CID 134353628
(12R,19S,22S)-6-fluoro-21-methyl-12-(2-methylpropyl)-22-(pyridin-3-ylmethyl)-3-oxa-17-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone
CID 134353796
(12R,16S,18R,21S)-6-fluoro-16-hydroxy-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,32-pentaene-10,13,19,22-tetrone
CID 134353815
(12R,16S,18R,21S)-6-fluoro-16-hydroxy-20-methyl-12-(2-methylpropyl)-21-(1,3-thiazol-4-ylmethyl)-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 134353818
(12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,32-pentaene-10,13,19,22-tetrone
CID 134353819
(12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(1,3-thiazol-4-ylmethyl)-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 134353825

Frequently Asked Questions

What is the IUPAC name of (13R)-8-fluoro-13-(2-methylpropyl)-18-(1,3-thiazole-4-carbonyl)-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-(1,3-thiazole-4-carbonyl)-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 131891123) is (13R)-8-fluoro-13-(2-methylpropyl)-18-(1,3-thiazole-4-carbonyl)-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-(1,3-thiazole-4-carbonyl)-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-(1,3-thiazole-4-carbonyl)-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)c2cscn2)CCNC1=O.
What is the InChIKey of (13R)-8-fluoro-13-(2-methylpropyl)-18-(1,3-thiazole-4-carbonyl)-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 PANGEAOGVGRXCN-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H30FN7O4S/c1-16(2)11-20-24(35)27-6-8-32(25(36)21-14-38-15-28-21)7-5-18-13-33(31-30-18)9-10-37-22-4-3-17(26)12-19(22)23(34)29-20/h3-4,12-16,20H,5-11H2,1-2H3,(H,27,35)(H,29,34)/t20-/m1/s1.
What are the key properties of (13R)-8-fluoro-13-(2-methylpropyl)-18-(1,3-thiazole-4-carbonyl)-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-(1,3-thiazole-4-carbonyl)-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 543.63 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-8-fluoro-13-(2-methylpropyl)-18-(1,3-thiazole-4-carbonyl)-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 131891123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).