(13R)-8-fluoro-18-[5-(1H-imidazol-2-yl)thiophene-2-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

C29H33FN8O4S — CID 131913205

IUPAC(13R)-8-fluoro-18-[5-(1H-imidazol-2-yl)thiophene-2-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
SMILESCC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)c2ccc(-c3ncc[nH]3)s2)CCNC1=O
InChIInChI=1S/C29H33FN8O4S/c1-18(2)15-22-28(40)33-10-12-37(29(41)25-6-5-24(43-25)26-31-8-9-32-26)11-7-20-17-38(36-35-20)13-14-42-23-4-3-19(30)16-21(23)27(39)34-22/h3-6,8-9,16-18,22H,7,10-15H2,1-2H3,(H,31,32)(H,33,40)(H,34,39)/t22-/m1/s1
InChIKeyNRFVLFHCRSZXSV-JOCHJYFZSA-N
MW608.70 g/mol
LogP2.91
Rot. Bonds4

About (13R)-8-fluoro-18-[5-(1H-imidazol-2-yl)thiophene-2-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-(1H-imidazol-2-yl)thiophene-2-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 131913205) has the molecular formula C29H33FN8O4S and a molecular weight of 608.70 g/mol. Its IUPAC name is (13R)-8-fluoro-18-[5-(1H-imidazol-2-yl)thiophene-2-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-(1H-imidazol-2-yl)thiophene-2-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 CID131913205
Molecular FormulaC29H33FN8O4S
Molecular Weight608.70 g/mol
Exact Mass608.23
IUPAC Name(13R)-8-fluoro-18-[5-(1H-imidazol-2-yl)thiophene-2-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
SMILESCC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)c2ccc(-c3ncc[nH]3)s2)CCNC1=O
InChIInChI=1S/C29H33FN8O4S/c1-18(2)15-22-28(40)33-10-12-37(29(41)25-6-5-24(43-25)26-31-8-9-32-26)11-7-20-17-38(36-35-20)13-14-42-23-4-3-19(30)16-21(23)27(39)34-22/h3-6,8-9,16-18,22H,7,10-15H2,1-2H3,(H,31,32)(H,33,40)(H,34,39)/t22-/m1/s1
InChIKeyNRFVLFHCRSZXSV-JOCHJYFZSA-N
XLogP2.91
TPSA147.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.70
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (13R)-8-fluoro-18-[5-(1H-imidazol-2-yl)thiophene-2-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

(2S,4R)-1-((4-(4-fluorophenoxy)benzoyl) glycyl)-4-methoxy-N-((4-(2-nitro-1H-imidazol-4-yl)thiophen-2-yl)methyl)pyrrolidine-2-carboxamide
CID 169198899
(13R)-8-fluoro-18-[(5-methyl-1H-imidazol-4-yl)methyl]-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 131910447
[2-[3-[3-(dimethylamino)propoxy]phenyl]thiophen-3-yl]-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]methanone
CID 67157793
N-[2-(4-fluorophenyl)ethyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide;N-[2-(1H-imidazol-5-yl)ethyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide;N-(2-methylbutyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide;5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-(2-phenoxyethyl)thiophene-2-carboxamide;1-[4-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]piperazin-1-yl]ethanone
CID 158155864
(15R)-19-fluoro-10-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-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 131891536
(15R)-19-fluoro-15-isobutyl-10-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-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
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(15R)-19-fluoro-15-isobutyl-10-({[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thio}acetyl)-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 131913827
(13R)-8-fluoro-13-(2-methylpropyl)-18-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-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 131914039
(13R)-8-fluoro-13-(2-methylpropyl)-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-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 131916784
(15R)-19-fluoro-15-isobutyl-10-[(1-methyl-1H-imidazo[1,2-b]pyrazol-7-yl)carbonyl]-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 131916803
(15R)-19-fluoro-15-isobutyl-10-(2-thienylacetyl)-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 131925006
(13R)-8-fluoro-13-(2-methylpropyl)-18-(4H-thieno[3,2-b]pyrrole-5-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 131926901

Frequently Asked Questions

What is the IUPAC name of (13R)-8-fluoro-18-[5-(1H-imidazol-2-yl)thiophene-2-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-(1H-imidazol-2-yl)thiophene-2-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 131913205) is (13R)-8-fluoro-18-[5-(1H-imidazol-2-yl)thiophene-2-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-(1H-imidazol-2-yl)thiophene-2-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-(1H-imidazol-2-yl)thiophene-2-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 CC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)c2ccc(-c3ncc[nH]3)s2)CCNC1=O.
What is the InChIKey of (13R)-8-fluoro-18-[5-(1H-imidazol-2-yl)thiophene-2-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 NRFVLFHCRSZXSV-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H33FN8O4S/c1-18(2)15-22-28(40)33-10-12-37(29(41)25-6-5-24(43-25)26-31-8-9-32-26)11-7-20-17-38(36-35-20)13-14-42-23-4-3-19(30)16-21(23)27(39)34-22/h3-6,8-9,16-18,22H,7,10-15H2,1-2H3,(H,31,32)(H,33,40)(H,34,39)/t22-/m1/s1.
What are the key properties of (13R)-8-fluoro-18-[5-(1H-imidazol-2-yl)thiophene-2-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-(1H-imidazol-2-yl)thiophene-2-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 608.70 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-8-fluoro-18-[5-(1H-imidazol-2-yl)thiophene-2-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 131913205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).