(13R)-8-fluoro-18-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-13-(2-methylpropyl)-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

C29H33FN8O5S — CID 131892030

IUPAC(13R)-8-fluoro-18-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-13-(2-methylpropyl)-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
SMILESCc1c(C(=O)N2CCNC(=O)[C@@H](CC(C)C)NC(=O)c3cc(F)ccc3OCCn3cc(nn3)CC2)sc2nc[nH]c(=O)c12
InChIInChI=1S/C29H33FN8O5S/c1-16(2)12-21-26(40)31-7-9-37(29(42)24-17(3)23-27(41)32-15-33-28(23)44-24)8-6-19-14-38(36-35-19)10-11-43-22-5-4-18(30)13-20(22)25(39)34-21/h4-5,13-16,21H,6-12H2,1-3H3,(H,31,40)(H,34,39)(H,32,33,41)/t21-/m1/s1
InChIKeyJLDBUDHVAKPPHU-OAQYLSRUSA-N
MW624.70 g/mol
LogP2.06
Rot. Bonds3

About (13R)-8-fluoro-18-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-13-(2-methylpropyl)-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-18-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-13-(2-methylpropyl)-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 131892030) has the molecular formula C29H33FN8O5S and a molecular weight of 624.70 g/mol. Its IUPAC name is (13R)-8-fluoro-18-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-13-(2-methylpropyl)-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-18-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-13-(2-methylpropyl)-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 CID131892030
Molecular FormulaC29H33FN8O5S
Molecular Weight624.70 g/mol
Exact Mass624.23
IUPAC Name(13R)-8-fluoro-18-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-13-(2-methylpropyl)-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
SMILESCc1c(C(=O)N2CCNC(=O)[C@@H](CC(C)C)NC(=O)c3cc(F)ccc3OCCn3cc(nn3)CC2)sc2nc[nH]c(=O)c12
InChIInChI=1S/C29H33FN8O5S/c1-16(2)12-21-26(40)31-7-9-37(29(42)24-17(3)23-27(41)32-15-33-28(23)44-24)8-6-19-14-38(36-35-19)10-11-43-22-5-4-18(30)13-20(22)25(39)34-21/h4-5,13-16,21H,6-12H2,1-3H3,(H,31,40)(H,34,39)(H,32,33,41)/t21-/m1/s1
InChIKeyJLDBUDHVAKPPHU-OAQYLSRUSA-N
XLogP2.06
TPSA164.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.70
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (13R)-8-fluoro-18-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-13-(2-methylpropyl)-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

(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)-19-fluoro-15-isobutyl-10-(pyridin-3-ylcarbonyl)-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 131896703
(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-(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
(15R)-19-fluoro-15-isobutyl-10-(1,3-thiazol-4-ylcarbonyl)-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 131891123
(15R)-19-fluoro-15-isobutyl-10-[(2R)-pyrrolidin-2-ylcarbonyl]-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 131891545
(15R)-19-fluoro-10-(3-fluoro-2-methoxybenzyl)-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 131894306
(13R)-8-fluoro-13-(2-methylpropyl)-18-(1-phenyltriazole-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 131894496
(13R)-8-fluoro-18-[4-(2-hydroxyethylsulfanyl)benzoyl]-13-(2-methylpropyl)-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 131894848
(15R)-10-[(2S)-2-amino-3-methylbutanoyl]-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 131898747

Frequently Asked Questions

What is the IUPAC name of (13R)-8-fluoro-18-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-13-(2-methylpropyl)-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-18-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-13-(2-methylpropyl)-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 131892030) is (13R)-8-fluoro-18-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-13-(2-methylpropyl)-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-18-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-13-(2-methylpropyl)-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-18-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-13-(2-methylpropyl)-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 Cc1c(C(=O)N2CCNC(=O)[C@@H](CC(C)C)NC(=O)c3cc(F)ccc3OCCn3cc(nn3)CC2)sc2nc[nH]c(=O)c12.
What is the InChIKey of (13R)-8-fluoro-18-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-13-(2-methylpropyl)-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 JLDBUDHVAKPPHU-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H33FN8O5S/c1-16(2)12-21-26(40)31-7-9-37(29(42)24-17(3)23-27(41)32-15-33-28(23)44-24)8-6-19-14-38(36-35-19)10-11-43-22-5-4-18(30)13-20(22)25(39)34-21/h4-5,13-16,21H,6-12H2,1-3H3,(H,31,40)(H,34,39)(H,32,33,41)/t21-/m1/s1.
What are the key properties of (13R)-8-fluoro-18-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-13-(2-methylpropyl)-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-18-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-13-(2-methylpropyl)-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 624.70 g/mol, XLogP of 2.06, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-8-fluoro-18-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-13-(2-methylpropyl)-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 131892030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).