[1-[4-[4-(1,3-benzoxazol-2-yl)-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

C32H24N6O3 — CID 67503701

IUPAC[1-[4-[4-(1,3-benzoxazol-2-yl)-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
SMILESO=C(O)NC1(c2ccc(-c3c(-c4nc5ccccc5o4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C32H24N6O3/c39-31(40)37-32(16-6-17-32)20-14-12-19(13-15-20)27-26(30-35-23-9-3-4-11-25(23)41-30)36-29-21-7-1-2-8-22(21)34-28-24(38(27)29)10-5-18-33-28/h1-5,7-15,18,37H,6,16-17H2,(H,33,34)(H,39,40)
InChIKeyKKDBRUMTKAELMB-UHFFFAOYSA-N
MW540.58 g/mol
LogP7.11
Rot. Bonds4

About [1-[4-[4-(1,3-benzoxazol-2-yl)-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-[4-[4-(1,3-benzoxazol-2-yl)-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 67503701) has the molecular formula C32H24N6O3 and a molecular weight of 540.58 g/mol. Its IUPAC name is [1-[4-[4-(1,3-benzoxazol-2-yl)-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-[4-[4-(1,3-benzoxazol-2-yl)-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 CID67503701
Molecular FormulaC32H24N6O3
Molecular Weight540.58 g/mol
Exact Mass540.19
IUPAC Name[1-[4-[4-(1,3-benzoxazol-2-yl)-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
SMILESO=C(O)NC1(c2ccc(-c3c(-c4nc5ccccc5o4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C32H24N6O3/c39-31(40)37-32(16-6-17-32)20-14-12-19(13-15-20)27-26(30-35-23-9-3-4-11-25(23)41-30)36-29-21-7-1-2-8-22(21)34-28-24(38(27)29)10-5-18-33-28/h1-5,7-15,18,37H,6,16-17H2,(H,33,34)(H,39,40)
InChIKeyKKDBRUMTKAELMB-UHFFFAOYSA-N
XLogP7.11
TPSA118.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.58
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [1-[4-[4-(1,3-benzoxazol-2-yl)-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-[4-[4-(1,3-benzoxazol-2-yl)-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-[4-[4-(1,3-benzoxazol-2-yl)-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 67503701) is [1-[4-[4-(1,3-benzoxazol-2-yl)-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-[4-[4-(1,3-benzoxazol-2-yl)-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-[4-[4-(1,3-benzoxazol-2-yl)-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 O=C(O)NC1(c2ccc(-c3c(-c4nc5ccccc5o4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.
What is the InChIKey of [1-[4-[4-(1,3-benzoxazol-2-yl)-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 KKDBRUMTKAELMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N6O3/c39-31(40)37-32(16-6-17-32)20-14-12-19(13-15-20)27-26(30-35-23-9-3-4-11-25(23)41-30)36-29-21-7-1-2-8-22(21)34-28-24(38(27)29)10-5-18-33-28/h1-5,7-15,18,37H,6,16-17H2,(H,33,34)(H,39,40).
What are the key properties of [1-[4-[4-(1,3-benzoxazol-2-yl)-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-[4-[4-(1,3-benzoxazol-2-yl)-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 540.58 g/mol, XLogP of 7.11, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4-(1,3-benzoxazol-2-yl)-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 67503701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).