(3S,4S,6S,8R,23S)-20-fluoro-9-thia-2,12,13,16,18,21-hexazapentacyclo[15.3.1.13,6.112,15.04,8]tricosa-1(21),13,15(22),17,19-pentaene-23-carboxamide

C17H20FN7OS — CID 90359460

IUPAC(3S,4S,6S,8R,23S)-20-fluoro-9-thia-2,12,13,16,18,21-hexazapentacyclo[15.3.1.13,6.112,15.04,8]tricosa-1(21),13,15(22),17,19-pentaene-23-carboxamide
SMILESNC(=O)[C@H]1[C@@H]2C[C@H]3[C@@H]1Nc1nc(ncc1F)Nc1cnn(c1)CCS[C@H]3C2
InChIInChI=1S/C17H20FN7OS/c18-11-6-20-17-22-9-5-21-25(7-9)1-2-27-12-4-8-3-10(12)14(13(8)15(19)26)23-16(11)24-17/h5-8,10,12-14H,1-4H2,(H2,19,26)(H2,20,22,23,24)/t8-,10-,12+,13+,14+/m1/s1
InChIKeyBYQSXTWXDYUTBD-RNDSYQBISA-N
MW389.46 g/mol
LogP1.59
Rot. Bonds1

About (3S,4S,6S,8R,23S)-20-fluoro-9-thia-2,12,13,16,18,21-hexazapentacyclo[15.3.1.13,6.112,15.04,8]tricosa-1(21),13,15(22),17,19-pentaene-23-carboxamide

(3S,4S,6S,8R,23S)-20-fluoro-9-thia-2,12,13,16,18,21-hexazapentacyclo[15.3.1.13,6.112,15.04,8]tricosa-1(21),13,15(22),17,19-pentaene-23-carboxamide (PubChem CID 90359460) has the molecular formula C17H20FN7OS and a molecular weight of 389.46 g/mol. Its IUPAC name is (3S,4S,6S,8R,23S)-20-fluoro-9-thia-2,12,13,16,18,21-hexazapentacyclo[15.3.1.13,6.112,15.04,8]tricosa-1(21),13,15(22),17,19-pentaene-23-carboxamide.

Molecular Properties

Compound Name(3S,4S,6S,8R,23S)-20-fluoro-9-thia-2,12,13,16,18,21-hexazapentacyclo[15.3.1.13,6.112,15.04,8]tricosa-1(21),13,15(22),17,19-pentaene-23-carboxamide
PubChem CID90359460
Molecular FormulaC17H20FN7OS
Molecular Weight389.46 g/mol
Exact Mass389.14
IUPAC Name(3S,4S,6S,8R,23S)-20-fluoro-9-thia-2,12,13,16,18,21-hexazapentacyclo[15.3.1.13,6.112,15.04,8]tricosa-1(21),13,15(22),17,19-pentaene-23-carboxamide
SMILESNC(=O)[C@H]1[C@@H]2C[C@H]3[C@@H]1Nc1nc(ncc1F)Nc1cnn(c1)CCS[C@H]3C2
InChIInChI=1S/C17H20FN7OS/c18-11-6-20-17-22-9-5-21-25(7-9)1-2-27-12-4-8-3-10(12)14(13(8)15(19)26)23-16(11)24-17/h5-8,10,12-14H,1-4H2,(H2,19,26)(H2,20,22,23,24)/t8-,10-,12+,13+,14+/m1/s1
InChIKeyBYQSXTWXDYUTBD-RNDSYQBISA-N
XLogP1.59
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S,4S,6S,8R,23S)-20-fluoro-9-thia-2,12,13,16,18,21-hexazapentacyclo[15.3.1.13,6.112,15.04,8]tricosa-1(21),13,15(22),17,19-pentaene-23-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S,6S,8R,26S)-23-fluoro-13-oxa-9-thia-2,19,21,24-tetrazapentacyclo[18.3.1.13,6.114,18.04,8]hexacosa-1(24),14,16,18(25),20,22-hexaene-26-carboxamide
CID 90359480
(3R,4R,6S,8R,24S)-21-fluoro-2,17,19,22-tetrazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12(23),13,15,18,20-hexaene-24-carboxamide
CID 58531847
(3R,4R,6S,25S)-22-fluoro-11-oxo-2,10,18,20,23-pentazapentacyclo[17.3.1.13,6.113,17.04,8]pentacosa-1(23),13(24),14,16,19,21-hexaene-25-carboxamide
CID 45279599
(3R,4R,6R,8R,24S)-21-fluoro-2,10,17,19,22-pentazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12(23),13,15,18,20-hexaene-24-carboxamide
CID 90359513
(3R,4S,6S,8R,24S)-13,21-difluoro-10-oxo-9-oxa-2,17,19,22-tetrazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12,14,16(23),18,20-hexaene-24-carboxamide
CID 90359497
(3R,4R,6S,8R,25S)-22-fluoro-12-hydroxy-2,18,20,23-tetrazapentacyclo[17.3.1.13,6.113,17.04,8]pentacosa-1(23),13(24),14,16,19,21-hexaene-25-carboxamide
CID 58531882
(3R,4S,6R,8R,25S)-22-fluoro-9-methyl-14-(4-methylpiperazin-1-yl)-12-oxa-2,9,18,20,23-pentazapentacyclo[17.3.1.13,6.113,17.04,8]pentacosa-1(23),13,15,17(24),19,21-hexaene-25-carboxamide
CID 45278583
1-(23-fluoro-11-methylidene-12,12-dioxo-12λ6-thia-2,19,21,24-tetrazapentacyclo[18.3.1.13,6.114,18.04,8]hexacosa-1(24),14(25),15,17,20,22-hexaen-26-yl)ethanone
CID 90933161
(9R,10S,11R,13S)-11-ethyl-6-fluoro-14,15-dihydroxy-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),18,20-hexaene-10-carboxamide
CID 45279327
21-fluoro-13-(4-methylpiperazin-1-yl)-2,10,19,22-tetrazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12,14,16(23),18,20-hexaene-24-carboxamide
CID 91150501
(9R,10S,11R,13R,14Z)-11-ethyl-6-fluoro-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),14,18,20-heptaene-10-carboxamide
CID 45279408
1-[21-fluoro-2-methyl-14-(4-methylpiperazin-1-yl)-11,11-dioxo-11λ6-thia-2,10,17,19,22-pentazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12(23),13,15,18,20-hexaen-24-yl]propan-1-one
CID 90762010

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S,8R,23S)-20-fluoro-9-thia-2,12,13,16,18,21-hexazapentacyclo[15.3.1.13,6.112,15.04,8]tricosa-1(21),13,15(22),17,19-pentaene-23-carboxamide?
The IUPAC name of (3S,4S,6S,8R,23S)-20-fluoro-9-thia-2,12,13,16,18,21-hexazapentacyclo[15.3.1.13,6.112,15.04,8]tricosa-1(21),13,15(22),17,19-pentaene-23-carboxamide (CID 90359460) is (3S,4S,6S,8R,23S)-20-fluoro-9-thia-2,12,13,16,18,21-hexazapentacyclo[15.3.1.13,6.112,15.04,8]tricosa-1(21),13,15(22),17,19-pentaene-23-carboxamide.
What is the SMILES notation for (3S,4S,6S,8R,23S)-20-fluoro-9-thia-2,12,13,16,18,21-hexazapentacyclo[15.3.1.13,6.112,15.04,8]tricosa-1(21),13,15(22),17,19-pentaene-23-carboxamide?
The canonical SMILES for (3S,4S,6S,8R,23S)-20-fluoro-9-thia-2,12,13,16,18,21-hexazapentacyclo[15.3.1.13,6.112,15.04,8]tricosa-1(21),13,15(22),17,19-pentaene-23-carboxamide is NC(=O)[C@H]1[C@@H]2C[C@H]3[C@@H]1Nc1nc(ncc1F)Nc1cnn(c1)CCS[C@H]3C2.
What is the InChIKey of (3S,4S,6S,8R,23S)-20-fluoro-9-thia-2,12,13,16,18,21-hexazapentacyclo[15.3.1.13,6.112,15.04,8]tricosa-1(21),13,15(22),17,19-pentaene-23-carboxamide?
The InChIKey is BYQSXTWXDYUTBD-RNDSYQBISA-N. The full InChI is InChI=1S/C17H20FN7OS/c18-11-6-20-17-22-9-5-21-25(7-9)1-2-27-12-4-8-3-10(12)14(13(8)15(19)26)23-16(11)24-17/h5-8,10,12-14H,1-4H2,(H2,19,26)(H2,20,22,23,24)/t8-,10-,12+,13+,14+/m1/s1.
What are the key properties of (3S,4S,6S,8R,23S)-20-fluoro-9-thia-2,12,13,16,18,21-hexazapentacyclo[15.3.1.13,6.112,15.04,8]tricosa-1(21),13,15(22),17,19-pentaene-23-carboxamide?
(3S,4S,6S,8R,23S)-20-fluoro-9-thia-2,12,13,16,18,21-hexazapentacyclo[15.3.1.13,6.112,15.04,8]tricosa-1(21),13,15(22),17,19-pentaene-23-carboxamide has a molecular weight of 389.46 g/mol, XLogP of 1.59, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6S,8R,23S)-20-fluoro-9-thia-2,12,13,16,18,21-hexazapentacyclo[15.3.1.13,6.112,15.04,8]tricosa-1(21),13,15(22),17,19-pentaene-23-carboxamide is sourced from PubChem (CID 90359460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).