(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)urea

C33H33N5O3 — CID 78426148

IUPAC(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)urea
SMILESNC(=O)NN1C(=O)c2ccccc2C12c1cc3c4c(c1Oc1c2cc2c5c1CCCN5CCC2)CCCN4CCC3
InChIInChI=1S/C33H33N5O3/c34-32(40)35-38-31(39)21-9-1-2-12-24(21)33(38)25-17-19-7-3-13-36-15-5-10-22(27(19)36)29(25)41-30-23-11-6-16-37-14-4-8-20(28(23)37)18-26(30)33/h1-2,9,12,17-18H,3-8,10-11,13-16H2,(H3,34,35,40)
InChIKeyIUHICICZZFOIOL-UHFFFAOYSA-N
MW547.66 g/mol
LogP4.52
Rot. Bonds1

About (3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)urea

(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)urea (PubChem CID 78426148) has the molecular formula C33H33N5O3 and a molecular weight of 547.66 g/mol. Its IUPAC name is (3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)urea.

Molecular Properties

Compound Name(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)urea
PubChem CID78426148
Molecular FormulaC33H33N5O3
Molecular Weight547.66 g/mol
Exact Mass547.26
IUPAC Name(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)urea
SMILESNC(=O)NN1C(=O)c2ccccc2C12c1cc3c4c(c1Oc1c2cc2c5c1CCCN5CCC2)CCCN4CCC3
InChIInChI=1S/C33H33N5O3/c34-32(40)35-38-31(39)21-9-1-2-12-24(21)33(38)25-17-19-7-3-13-36-15-5-10-22(27(19)36)29(25)41-30-23-11-6-16-37-14-4-8-20(28(23)37)18-26(30)33/h1-2,9,12,17-18H,3-8,10-11,13-16H2,(H3,34,35,40)
InChIKeyIUHICICZZFOIOL-UHFFFAOYSA-N
XLogP4.52
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

Analyze (3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)urea?
The IUPAC name of (3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)urea (CID 78426148) is (3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)urea.
What is the SMILES notation for (3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)urea?
The canonical SMILES for (3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)urea is NC(=O)NN1C(=O)c2ccccc2C12c1cc3c4c(c1Oc1c2cc2c5c1CCCN5CCC2)CCCN4CCC3.
What is the InChIKey of (3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)urea?
The InChIKey is IUHICICZZFOIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O3/c34-32(40)35-38-31(39)21-9-1-2-12-24(21)33(38)25-17-19-7-3-13-36-15-5-10-22(27(19)36)29(25)41-30-23-11-6-16-37-14-4-8-20(28(23)37)18-26(30)33/h1-2,9,12,17-18H,3-8,10-11,13-16H2,(H3,34,35,40).
What are the key properties of (3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)urea?
(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)urea has a molecular weight of 547.66 g/mol, XLogP of 4.52, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)urea is sourced from PubChem (CID 78426148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).