(13R)-18-(1,3-benzothiazole-6-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

C29H32FN7O4S — CID 131922106

IUPAC(13R)-18-(1,3-benzothiazole-6-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
SMILESCC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)c2ccc3ncsc3c2)CCNC1=O
InChIInChI=1S/C29H32FN7O4S/c1-18(2)13-24-28(39)31-8-10-36(29(40)19-3-5-23-26(14-19)42-17-32-23)9-7-21-16-37(35-34-21)11-12-41-25-6-4-20(30)15-22(25)27(38)33-24/h3-6,14-18,24H,7-13H2,1-2H3,(H,31,39)(H,33,38)/t24-/m1/s1
InChIKeyVZGLOGWNBMEACB-XMMPIXPASA-N
MW593.69 g/mol
LogP3.07
Rot. Bonds3

About (13R)-18-(1,3-benzothiazole-6-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-(1,3-benzothiazole-6-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 131922106) has the molecular formula C29H32FN7O4S and a molecular weight of 593.69 g/mol. Its IUPAC name is (13R)-18-(1,3-benzothiazole-6-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-(1,3-benzothiazole-6-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 CID131922106
Molecular FormulaC29H32FN7O4S
Molecular Weight593.69 g/mol
Exact Mass593.22
IUPAC Name(13R)-18-(1,3-benzothiazole-6-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
SMILESCC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)c2ccc3ncsc3c2)CCNC1=O
InChIInChI=1S/C29H32FN7O4S/c1-18(2)13-24-28(39)31-8-10-36(29(40)19-3-5-23-26(14-19)42-17-32-23)9-7-21-16-37(35-34-21)11-12-41-25-6-4-20(30)15-22(25)27(38)33-24/h3-6,14-18,24H,7-13H2,1-2H3,(H,31,39)(H,33,38)/t24-/m1/s1
InChIKeyVZGLOGWNBMEACB-XMMPIXPASA-N
XLogP3.07
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.69
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (13R)-18-(1,3-benzothiazole-6-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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Related Compounds

3-[4-[(2S)-2-(1,3-benzothiazol-6-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
CID 24881534
N-[(2S)-3-methyl-2-[1-[2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]triazol-4-yl]butan-2-yl]-1,3-benzothiazole-6-carboxamide
CID 122193868
3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
CID 122193871
N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-1,3-benzothiazole-2-carboxamide
CID 54636977
N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide
CID 54633067
N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide
CID 54633068
N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide
CID 54633069
N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide
CID 54633070
N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide
CID 54633071
N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide
CID 54633966
N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide
CID 54634145
N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide
CID 54634149

Frequently Asked Questions

What is the IUPAC name of (13R)-18-(1,3-benzothiazole-6-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-(1,3-benzothiazole-6-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 131922106) is (13R)-18-(1,3-benzothiazole-6-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-(1,3-benzothiazole-6-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-(1,3-benzothiazole-6-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 CC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)c2ccc3ncsc3c2)CCNC1=O.
What is the InChIKey of (13R)-18-(1,3-benzothiazole-6-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 VZGLOGWNBMEACB-XMMPIXPASA-N. The full InChI is InChI=1S/C29H32FN7O4S/c1-18(2)13-24-28(39)31-8-10-36(29(40)19-3-5-23-26(14-19)42-17-32-23)9-7-21-16-37(35-34-21)11-12-41-25-6-4-20(30)15-22(25)27(38)33-24/h3-6,14-18,24H,7-13H2,1-2H3,(H,31,39)(H,33,38)/t24-/m1/s1.
What are the key properties of (13R)-18-(1,3-benzothiazole-6-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-(1,3-benzothiazole-6-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 593.69 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-18-(1,3-benzothiazole-6-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 131922106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).