N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]acetamide

C18H17BrN6O2S — CID 164547332

IUPACN-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]acetamide
SMILESC[C@H]1CCCN1CC(=O)Nc1cnc2c(c1)[nH]c(=O)c1c2nn2cc(Br)sc12
InChIInChI=1S/C18H17BrN6O2S/c1-9-3-2-4-24(9)8-13(26)21-10-5-11-15(20-6-10)16-14(17(27)22-11)18-25(23-16)7-12(19)28-18/h5-7,9H,2-4,8H2,1H3,(H,21,26)(H,22,27)/t9-/m0/s1
InChIKeySEVUCHQLHWJTIS-VIFPVBQESA-N
MW461.35 g/mol
LogP2.97
Rot. Bonds3

About N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]acetamide

N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]acetamide (PubChem CID 164547332) has the molecular formula C18H17BrN6O2S and a molecular weight of 461.35 g/mol. Its IUPAC name is N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]acetamide
PubChem CID164547332
Molecular FormulaC18H17BrN6O2S
Molecular Weight461.35 g/mol
Exact Mass460.03
IUPAC NameN-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]acetamide
SMILESC[C@H]1CCCN1CC(=O)Nc1cnc2c(c1)[nH]c(=O)c1c2nn2cc(Br)sc12
InChIInChI=1S/C18H17BrN6O2S/c1-9-3-2-4-24(9)8-13(26)21-10-5-11-15(20-6-10)16-14(17(27)22-11)18-25(23-16)7-12(19)28-18/h5-7,9H,2-4,8H2,1H3,(H,21,26)(H,22,27)/t9-/m0/s1
InChIKeySEVUCHQLHWJTIS-VIFPVBQESA-N
XLogP2.97
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]acetamide?
The IUPAC name of N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]acetamide (CID 164547332) is N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]acetamide?
The canonical SMILES for N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]acetamide is C[C@H]1CCCN1CC(=O)Nc1cnc2c(c1)[nH]c(=O)c1c2nn2cc(Br)sc12.
What is the InChIKey of N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]acetamide?
The InChIKey is SEVUCHQLHWJTIS-VIFPVBQESA-N. The full InChI is InChI=1S/C18H17BrN6O2S/c1-9-3-2-4-24(9)8-13(26)21-10-5-11-15(20-6-10)16-14(17(27)22-11)18-25(23-16)7-12(19)28-18/h5-7,9H,2-4,8H2,1H3,(H,21,26)(H,22,27)/t9-/m0/s1.
What are the key properties of N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]acetamide?
N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]acetamide has a molecular weight of 461.35 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]acetamide is sourced from PubChem (CID 164547332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).