(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione

C27H26FN5O7S — CID 58457180

IUPAC(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione
SMILESC[C@@H]1CN2c3c(cc4c(-c5nc(C(=O)N6CCOCC6)cs5)noc4c3F)CC3(C(=O)CC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C27H26FN5O7S/c1-12-10-33-21-14(9-27(23(33)13(2)39-12)17(34)8-18(35)30-26(27)37)7-15-20(31-40-22(15)19(21)28)24-29-16(11-41-24)25(36)32-3-5-38-6-4-32/h7,11-13,23H,3-6,8-10H2,1-2H3,(H,30,35,37)/t12-,13+,23-,27?/m1/s1
InChIKeySMKRDRLLRMNQHN-GFBNOYCDSA-N
MW583.60 g/mol
LogP1.70
Rot. Bonds2

About (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione

(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione (PubChem CID 58457180) has the molecular formula C27H26FN5O7S and a molecular weight of 583.60 g/mol. Its IUPAC name is (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione.

Molecular Properties

Compound Name(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione
PubChem CID58457180
Molecular FormulaC27H26FN5O7S
Molecular Weight583.60 g/mol
Exact Mass583.15
IUPAC Name(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione
SMILESC[C@@H]1CN2c3c(cc4c(-c5nc(C(=O)N6CCOCC6)cs5)noc4c3F)CC3(C(=O)CC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C27H26FN5O7S/c1-12-10-33-21-14(9-27(23(33)13(2)39-12)17(34)8-18(35)30-26(27)37)7-15-20(31-40-22(15)19(21)28)24-29-16(11-41-24)25(36)32-3-5-38-6-4-32/h7,11-13,23H,3-6,8-10H2,1-2H3,(H,30,35,37)/t12-,13+,23-,27?/m1/s1
InChIKeySMKRDRLLRMNQHN-GFBNOYCDSA-N
XLogP1.70
TPSA144.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.60
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione?
The IUPAC name of (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione (CID 58457180) is (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione.
What is the SMILES notation for (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione?
The canonical SMILES for (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione is C[C@@H]1CN2c3c(cc4c(-c5nc(C(=O)N6CCOCC6)cs5)noc4c3F)CC3(C(=O)CC(=O)NC3=O)[C@H]2[C@H](C)O1.
What is the InChIKey of (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione?
The InChIKey is SMKRDRLLRMNQHN-GFBNOYCDSA-N. The full InChI is InChI=1S/C27H26FN5O7S/c1-12-10-33-21-14(9-27(23(33)13(2)39-12)17(34)8-18(35)30-26(27)37)7-15-20(31-40-22(15)19(21)28)24-29-16(11-41-24)25(36)32-3-5-38-6-4-32/h7,11-13,23H,3-6,8-10H2,1-2H3,(H,30,35,37)/t12-,13+,23-,27?/m1/s1.
What are the key properties of (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione?
(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione has a molecular weight of 583.60 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione is sourced from PubChem (CID 58457180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).