(17S)-12-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione

C31H36FN7O4S — CID 131951307

IUPAC(17S)-12-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione
SMILESCc1ccc2cc1OCCCn1cc(nn1)CCN(Cc1nc(-c3ccc(F)cc3)cs1)CCNC(=O)[C@H]([C@@H](C)O)NC2=O
InChIInChI=1S/C31H36FN7O4S/c1-20-4-5-23-16-27(20)43-15-3-12-39-17-25(36-37-39)10-13-38(14-11-33-31(42)29(21(2)40)35-30(23)41)18-28-34-26(19-44-28)22-6-8-24(32)9-7-22/h4-9,16-17,19,21,29,40H,3,10-15,18H2,1-2H3,(H,33,42)(H,35,41)/t21-,29+/m1/s1
InChIKeyFHENFEZTDLXDHY-PBBNMVCDSA-N
MW621.74 g/mol
LogP2.97
Rot. Bonds4

About (17S)-12-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione

(17S)-12-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione (PubChem CID 131951307) has the molecular formula C31H36FN7O4S and a molecular weight of 621.74 g/mol. Its IUPAC name is (17S)-12-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione.

Molecular Properties

Compound Name(17S)-12-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione
PubChem CID131951307
Molecular FormulaC31H36FN7O4S
Molecular Weight621.74 g/mol
Exact Mass621.25
IUPAC Name(17S)-12-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione
SMILESCc1ccc2cc1OCCCn1cc(nn1)CCN(Cc1nc(-c3ccc(F)cc3)cs1)CCNC(=O)[C@H]([C@@H](C)O)NC2=O
InChIInChI=1S/C31H36FN7O4S/c1-20-4-5-23-16-27(20)43-15-3-12-39-17-25(36-37-39)10-13-38(14-11-33-31(42)29(21(2)40)35-30(23)41)18-28-34-26(19-44-28)22-6-8-24(32)9-7-22/h4-9,16-17,19,21,29,40H,3,10-15,18H2,1-2H3,(H,33,42)(H,35,41)/t21-,29+/m1/s1
InChIKeyFHENFEZTDLXDHY-PBBNMVCDSA-N
XLogP2.97
TPSA134.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.74
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (17S)-12-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17S)-12-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione?
The IUPAC name of (17S)-12-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione (CID 131951307) is (17S)-12-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione.
What is the SMILES notation for (17S)-12-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione?
The canonical SMILES for (17S)-12-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione is Cc1ccc2cc1OCCCn1cc(nn1)CCN(Cc1nc(-c3ccc(F)cc3)cs1)CCNC(=O)[C@H]([C@@H](C)O)NC2=O.
What is the InChIKey of (17S)-12-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione?
The InChIKey is FHENFEZTDLXDHY-PBBNMVCDSA-N. The full InChI is InChI=1S/C31H36FN7O4S/c1-20-4-5-23-16-27(20)43-15-3-12-39-17-25(36-37-39)10-13-38(14-11-33-31(42)29(21(2)40)35-30(23)41)18-28-34-26(19-44-28)22-6-8-24(32)9-7-22/h4-9,16-17,19,21,29,40H,3,10-15,18H2,1-2H3,(H,33,42)(H,35,41)/t21-,29+/m1/s1.
What are the key properties of (17S)-12-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione?
(17S)-12-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione has a molecular weight of 621.74 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-12-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione is sourced from PubChem (CID 131951307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).