[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]carbamic acid

C32H26FN5O2 — CID 67504711

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]carbamic acid
SMILESCc1ccccc1-c1nc2n(c1-c1ccc(C3(NC(=O)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)37-31(39)40)38-26-12-6-17-34-29(26)35-25-11-5-4-10-22(25)30(38)36-27/h2-6,8-14,17-18,37H,7,15-16H2,1H3,(H,34,35)(H,39,40)
InChIKeyGRARADJQQZKQGY-UHFFFAOYSA-N
MW531.59 g/mol
LogP7.42
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]carbamic acid

[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]carbamic acid (PubChem CID 67504711) 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]carbamic acid.

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]carbamic acid
PubChem CID67504711
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]carbamic acid
SMILESCc1ccccc1-c1nc2n(c1-c1ccc(C3(NC(=O)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)37-31(39)40)38-26-12-6-17-34-29(26)35-25-11-5-4-10-22(25)30(38)36-27/h2-6,8-14,17-18,37H,7,15-16H2,1H3,(H,34,35)(H,39,40)
InChIKeyGRARADJQQZKQGY-UHFFFAOYSA-N
XLogP7.42
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.59
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]carbamic acid with MolForge

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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]carbamic acid?
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]carbamic acid (CID 67504711) 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]carbamic acid.
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]carbamic acid?
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]carbamic acid is Cc1ccccc1-c1nc2n(c1-c1ccc(C3(NC(=O)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]carbamic acid?
The InChIKey is GRARADJQQZKQGY-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)37-31(39)40)38-26-12-6-17-34-29(26)35-25-11-5-4-10-22(25)30(38)36-27/h2-6,8-14,17-18,37H,7,15-16H2,1H3,(H,34,35)(H,39,40).
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]carbamic acid?
[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]carbamic acid has a molecular weight of 531.59 g/mol, XLogP of 7.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 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]carbamic acid is sourced from PubChem (CID 67504711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).