[1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl] N-tert-butylcarbamate

C36H34FN5O2 — CID 123384793

IUPAC[1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl] N-tert-butylcarbamate
SMILESCc1ccccc1-c1nc2n(c1-c1ccc(C3(OC(=O)NC(C)(C)C)CCC3)c(F)c1)-c1cccnc1Nc1ccccc1-2
InChIInChI=1S/C36H34FN5O2/c1-22-11-5-6-12-24(22)30-31(42-29-15-9-20-38-32(29)39-28-14-8-7-13-25(28)33(42)40-30)23-16-17-26(27(37)21-23)36(18-10-19-36)44-34(43)41-35(2,3)4/h5-9,11-17,20-21H,10,18-19H2,1-4H3,(H,38,39)(H,41,43)
InChIKeyYHMVOGSPIQJVBI-UHFFFAOYSA-N
MW587.70 g/mol
LogP8.68
Rot. Bonds4

About [1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl] N-tert-butylcarbamate

[1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl] N-tert-butylcarbamate (PubChem CID 123384793) has the molecular formula C36H34FN5O2 and a molecular weight of 587.70 g/mol. Its IUPAC name is [1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl] N-tert-butylcarbamate
PubChem CID123384793
Molecular FormulaC36H34FN5O2
Molecular Weight587.70 g/mol
Exact Mass587.27
IUPAC Name[1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl] N-tert-butylcarbamate
SMILESCc1ccccc1-c1nc2n(c1-c1ccc(C3(OC(=O)NC(C)(C)C)CCC3)c(F)c1)-c1cccnc1Nc1ccccc1-2
InChIInChI=1S/C36H34FN5O2/c1-22-11-5-6-12-24(22)30-31(42-29-15-9-20-38-32(29)39-28-14-8-7-13-25(28)33(42)40-30)23-16-17-26(27(37)21-23)36(18-10-19-36)44-34(43)41-35(2,3)4/h5-9,11-17,20-21H,10,18-19H2,1-4H3,(H,38,39)(H,41,43)
InChIKeyYHMVOGSPIQJVBI-UHFFFAOYSA-N
XLogP8.68
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.70
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl] N-tert-butylcarbamate with MolForge

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Related Compounds

N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(dimethylamino)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
CID 11527112
N-[(6S,9R)-3-(1-aminoethyl)-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
CID 11541269
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
CID 11555453
N-[(6S,9R)-3-butan-2-yl-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
CID 11678548
(S)-1-phenyl-N-{4-[2-(2-(benzyloxycarbonyl-amino)-ethyl)-3-methyl-5-(3-trifluoromethyl-phenyl)-3H-imidazol-4-yl]-pyridin-2-yl}-ethylamine
CID 15549023
benzyl N-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]phenyl]carbamate
CID 59130770
benzyl{1-[4-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-2-[4-(5-fluoropyridin-2-yl)phenyl]-1-methylethyl}carbamate
CID 59140383
N-[(6S,9R)-3-(2-aminopropan-2-yl)-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
CID 59722553
N-[(6S,9R)-3-tert-butyl-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
CID 59722564
N-[(9R)-6-(2,3-difluorophenyl)-3-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
CID 59722572
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(dimethylamino)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
CID 59722589
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
CID 59722636

Frequently Asked Questions

What is the IUPAC name of [1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl] N-tert-butylcarbamate?
The IUPAC name of [1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl] N-tert-butylcarbamate (CID 123384793) is [1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl] N-tert-butylcarbamate.
What is the SMILES notation for [1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl] N-tert-butylcarbamate?
The canonical SMILES for [1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl] N-tert-butylcarbamate is Cc1ccccc1-c1nc2n(c1-c1ccc(C3(OC(=O)NC(C)(C)C)CCC3)c(F)c1)-c1cccnc1Nc1ccccc1-2.
What is the InChIKey of [1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl] N-tert-butylcarbamate?
The InChIKey is YHMVOGSPIQJVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN5O2/c1-22-11-5-6-12-24(22)30-31(42-29-15-9-20-38-32(29)39-28-14-8-7-13-25(28)33(42)40-30)23-16-17-26(27(37)21-23)36(18-10-19-36)44-34(43)41-35(2,3)4/h5-9,11-17,20-21H,10,18-19H2,1-4H3,(H,38,39)(H,41,43).
What are the key properties of [1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl] N-tert-butylcarbamate?
[1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl] N-tert-butylcarbamate has a molecular weight of 587.70 g/mol, XLogP of 8.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl] N-tert-butylcarbamate is sourced from PubChem (CID 123384793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).