[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] carbamate

C32H26FN5O2 — CID 67516417

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] carbamate
SMILESCc1ccccc1-c1nc2n(c1-c1ccc(C3(OC(N)=O)CCC3)c(F)c1)-c1cccnc1Nc1ccccc1-2
InChIInChI=1S/C32H26FN5O2/c1-19-8-2-3-9-21(19)27-28(20-13-14-23(24(33)18-20)32(15-7-16-32)40-31(34)39)38-26-12-6-17-35-29(26)36-25-11-5-4-10-22(25)30(38)37-27/h2-6,8-14,17-18H,7,15-16H2,1H3,(H2,34,39)(H,35,36)
InChIKeyIOBRJUBKXPOUBL-UHFFFAOYSA-N
MW531.59 g/mol
LogP7.25
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] carbamate

[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] carbamate (PubChem CID 67516417) has the molecular formula C32H26FN5O2 and a molecular weight of 531.59 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] carbamate.

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] carbamate
PubChem CID67516417
Molecular FormulaC32H26FN5O2
Molecular Weight531.59 g/mol
Exact Mass531.21
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] carbamate
SMILESCc1ccccc1-c1nc2n(c1-c1ccc(C3(OC(N)=O)CCC3)c(F)c1)-c1cccnc1Nc1ccccc1-2
InChIInChI=1S/C32H26FN5O2/c1-19-8-2-3-9-21(19)27-28(20-13-14-23(24(33)18-20)32(15-7-16-32)40-31(34)39)38-26-12-6-17-35-29(26)36-25-11-5-4-10-22(25)30(38)37-27/h2-6,8-14,17-18H,7,15-16H2,1H3,(H2,34,39)(H,35,36)
InChIKeyIOBRJUBKXPOUBL-UHFFFAOYSA-N
XLogP7.25
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.59
LogP ≤ 57.25
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] carbamate with MolForge

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Related Compounds

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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
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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
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benzyl N-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]phenyl]carbamate
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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] carbamate?
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] carbamate (CID 67516417) 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] carbamate.
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] carbamate?
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] carbamate is Cc1ccccc1-c1nc2n(c1-c1ccc(C3(OC(N)=O)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] carbamate?
The InChIKey is IOBRJUBKXPOUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN5O2/c1-19-8-2-3-9-21(19)27-28(20-13-14-23(24(33)18-20)32(15-7-16-32)40-31(34)39)38-26-12-6-17-35-29(26)36-25-11-5-4-10-22(25)30(38)37-27/h2-6,8-14,17-18H,7,15-16H2,1H3,(H2,34,39)(H,35,36).
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] carbamate?
[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] carbamate has a molecular weight of 531.59 g/mol, XLogP of 7.25, 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] carbamate is sourced from PubChem (CID 67516417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).