1-[(15-bromo-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]pyrrolidin-2-one

C18H17BrN6O — CID 44610734

IUPAC1-[(15-bromo-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]pyrrolidin-2-one
SMILESCc1ncn2c1Cn1nc(CN3CCCC3=O)nc1-c1cc(Br)ccc1-2
InChIInChI=1S/C18H17BrN6O/c1-11-15-8-25-18(21-16(22-25)9-23-6-2-3-17(23)26)13-7-12(19)4-5-14(13)24(15)10-20-11/h4-5,7,10H,2-3,6,8-9H2,1H3
InChIKeyVYEPAZHUFFXYDH-UHFFFAOYSA-N
MW413.28 g/mol
LogP2.69
Rot. Bonds2

About 1-[(15-bromo-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]pyrrolidin-2-one

1-[(15-bromo-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]pyrrolidin-2-one (PubChem CID 44610734) has the molecular formula C18H17BrN6O and a molecular weight of 413.28 g/mol. Its IUPAC name is 1-[(15-bromo-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(15-bromo-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]pyrrolidin-2-one
PubChem CID44610734
Molecular FormulaC18H17BrN6O
Molecular Weight413.28 g/mol
Exact Mass412.06
IUPAC Name1-[(15-bromo-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]pyrrolidin-2-one
SMILESCc1ncn2c1Cn1nc(CN3CCCC3=O)nc1-c1cc(Br)ccc1-2
InChIInChI=1S/C18H17BrN6O/c1-11-15-8-25-18(21-16(22-25)9-23-6-2-3-17(23)26)13-7-12(19)4-5-14(13)24(15)10-20-11/h4-5,7,10H,2-3,6,8-9H2,1H3
InChIKeyVYEPAZHUFFXYDH-UHFFFAOYSA-N
XLogP2.69
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(15-bromo-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]pyrrolidin-2-one with MolForge

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Related Compounds

3-bromo-10-(difluoromethyl)-9H-benzo[f]imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]diazepine
CID 11624499
5-[(15-Bromo-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]-3-methyl-1,2,4-oxadiazole
CID 16117222
15-Bromo-5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 11522889
15-Bromo-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 46882232
15-Bromo-5,10-dimethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 46882397
15-Bromo-10-tert-butyl-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 46882398
15-Bromo-10-(methoxymethyl)-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 46882399
15-Bromo-10-(cyclopropylmethyl)-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 46882400
15-Bromo-5-methyl-2,4,8,9-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 45486847
15-Bromo-5-methyl-2,4,8,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 45486848
15-Bromo-5,10-dimethyl-2,4,8,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 45486849
15-Bromo-5,9-dimethyl-2,4,8,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 45486861

Frequently Asked Questions

What is the IUPAC name of 1-[(15-bromo-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]pyrrolidin-2-one?
The IUPAC name of 1-[(15-bromo-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]pyrrolidin-2-one (CID 44610734) is 1-[(15-bromo-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(15-bromo-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(15-bromo-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]pyrrolidin-2-one is Cc1ncn2c1Cn1nc(CN3CCCC3=O)nc1-c1cc(Br)ccc1-2.
What is the InChIKey of 1-[(15-bromo-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]pyrrolidin-2-one?
The InChIKey is VYEPAZHUFFXYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN6O/c1-11-15-8-25-18(21-16(22-25)9-23-6-2-3-17(23)26)13-7-12(19)4-5-14(13)24(15)10-20-11/h4-5,7,10H,2-3,6,8-9H2,1H3.
What are the key properties of 1-[(15-bromo-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]pyrrolidin-2-one?
1-[(15-bromo-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]pyrrolidin-2-one has a molecular weight of 413.28 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(15-bromo-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 44610734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).