(13R)-18-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-8-fluoro-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

C27H34FN7O4S — CID 131925993

IUPAC(13R)-18-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-8-fluoro-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
SMILESCc1nc(C)c(C(=O)N2CCNC(=O)[C@@H](CC(C)C)NC(=O)c3cc(F)ccc3OCCn3cc(nn3)CC2)s1
InChIInChI=1S/C27H34FN7O4S/c1-16(2)13-22-26(37)29-8-10-34(27(38)24-17(3)30-18(4)40-24)9-7-20-15-35(33-32-20)11-12-39-23-6-5-19(28)14-21(23)25(36)31-22/h5-6,14-16,22H,7-13H2,1-4H3,(H,29,37)(H,31,36)/t22-/m1/s1
InChIKeyWTYXVYLSUQNZCD-JOCHJYFZSA-N
MW571.68 g/mol
LogP2.53
Rot. Bonds3

About (13R)-18-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-8-fluoro-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)-18-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-8-fluoro-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 131925993) has the molecular formula C27H34FN7O4S and a molecular weight of 571.68 g/mol. Its IUPAC name is (13R)-18-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-8-fluoro-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)-18-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-8-fluoro-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 CID131925993
Molecular FormulaC27H34FN7O4S
Molecular Weight571.68 g/mol
Exact Mass571.24
IUPAC Name(13R)-18-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-8-fluoro-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
SMILESCc1nc(C)c(C(=O)N2CCNC(=O)[C@@H](CC(C)C)NC(=O)c3cc(F)ccc3OCCn3cc(nn3)CC2)s1
InChIInChI=1S/C27H34FN7O4S/c1-16(2)13-22-26(37)29-8-10-34(27(38)24-17(3)30-18(4)40-24)9-7-20-15-35(33-32-20)11-12-39-23-6-5-19(28)14-21(23)25(36)31-22/h5-6,14-16,22H,7-13H2,1-4H3,(H,29,37)(H,31,36)/t22-/m1/s1
InChIKeyWTYXVYLSUQNZCD-JOCHJYFZSA-N
XLogP2.53
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.68
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (13R)-18-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-8-fluoro-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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Frequently Asked Questions

What is the IUPAC name of (13R)-18-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-8-fluoro-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)-18-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-8-fluoro-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 131925993) is (13R)-18-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-8-fluoro-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)-18-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-8-fluoro-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)-18-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-8-fluoro-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 Cc1nc(C)c(C(=O)N2CCNC(=O)[C@@H](CC(C)C)NC(=O)c3cc(F)ccc3OCCn3cc(nn3)CC2)s1.
What is the InChIKey of (13R)-18-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-8-fluoro-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 WTYXVYLSUQNZCD-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H34FN7O4S/c1-16(2)13-22-26(37)29-8-10-34(27(38)24-17(3)30-18(4)40-24)9-7-20-15-35(33-32-20)11-12-39-23-6-5-19(28)14-21(23)25(36)31-22/h5-6,14-16,22H,7-13H2,1-4H3,(H,29,37)(H,31,36)/t22-/m1/s1.
What are the key properties of (13R)-18-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-8-fluoro-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)-18-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-8-fluoro-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 571.68 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-18-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-8-fluoro-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 131925993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).