16-(iodomethyl)-18-oxa-1,7,11,13,22,26,33-heptazapentacyclo[24.2.2.23,6.214,17.18,12]pentatriaconta-3(35),4,6(34),8(33),9,11,14,16,31-nonaen-23-one

C28H34IN7O2 — CID 89429431

IUPAC16-(iodomethyl)-18-oxa-1,7,11,13,22,26,33-heptazapentacyclo[24.2.2.23,6.214,17.18,12]pentatriaconta-3(35),4,6(34),8(33),9,11,14,16,31-nonaen-23-one
SMILESO=C1CCN2CCN(CC2)Cc2ccc(cc2)Nc2ccnc(n2)Nc2ccc(c(CI)c2)OCCCN1
InChIInChI=1S/C28H34IN7O2/c29-19-22-18-24-6-7-25(22)38-17-1-10-30-27(37)9-12-35-13-15-36(16-14-35)20-21-2-4-23(5-3-21)32-26-8-11-31-28(33-24)34-26/h2-8,11,18H,1,9-10,12-17,19-20H2,(H,30,37)(H2,31,32,33,34)
InChIKeyWUBPDEBDGVIOHD-UHFFFAOYSA-N
MW627.53 g/mol
LogP4.31
Rot. Bonds1

About 16-(iodomethyl)-18-oxa-1,7,11,13,22,26,33-heptazapentacyclo[24.2.2.23,6.214,17.18,12]pentatriaconta-3(35),4,6(34),8(33),9,11,14,16,31-nonaen-23-one

16-(iodomethyl)-18-oxa-1,7,11,13,22,26,33-heptazapentacyclo[24.2.2.23,6.214,17.18,12]pentatriaconta-3(35),4,6(34),8(33),9,11,14,16,31-nonaen-23-one (PubChem CID 89429431) has the molecular formula C28H34IN7O2 and a molecular weight of 627.53 g/mol. Its IUPAC name is 16-(iodomethyl)-18-oxa-1,7,11,13,22,26,33-heptazapentacyclo[24.2.2.23,6.214,17.18,12]pentatriaconta-3(35),4,6(34),8(33),9,11,14,16,31-nonaen-23-one.

Molecular Properties

Compound Name16-(iodomethyl)-18-oxa-1,7,11,13,22,26,33-heptazapentacyclo[24.2.2.23,6.214,17.18,12]pentatriaconta-3(35),4,6(34),8(33),9,11,14,16,31-nonaen-23-one
PubChem CID89429431
Molecular FormulaC28H34IN7O2
Molecular Weight627.53 g/mol
Exact Mass627.18
IUPAC Name16-(iodomethyl)-18-oxa-1,7,11,13,22,26,33-heptazapentacyclo[24.2.2.23,6.214,17.18,12]pentatriaconta-3(35),4,6(34),8(33),9,11,14,16,31-nonaen-23-one
SMILESO=C1CCN2CCN(CC2)Cc2ccc(cc2)Nc2ccnc(n2)Nc2ccc(c(CI)c2)OCCCN1
InChIInChI=1S/C28H34IN7O2/c29-19-22-18-24-6-7-25(22)38-17-1-10-30-27(37)9-12-35-13-15-36(16-14-35)20-21-2-4-23(5-3-21)32-26-8-11-31-28(33-24)34-26/h2-8,11,18H,1,9-10,12-17,19-20H2,(H,30,37)(H2,31,32,33,34)
InChIKeyWUBPDEBDGVIOHD-UHFFFAOYSA-N
XLogP4.31
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.53
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 16-(iodomethyl)-18-oxa-1,7,11,13,22,26,33-heptazapentacyclo[24.2.2.23,6.214,17.18,12]pentatriaconta-3(35),4,6(34),8(33),9,11,14,16,31-nonaen-23-one with MolForge

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Related Compounds

17-chloro-19-oxa-1,8,12,14,23,27,34-heptazapentacyclo[25.2.2.215,18.13,7.19,13]pentatriaconta-3(35),4,6,9(34),10,12,15,17,32-nonaen-24-one
CID 59375806
11-chloro-23-ethyl-15-oxa-2,6,8,19,23,30-hexazatetracyclo[23.2.2.13,7.09,14]triaconta-1(27),3(30),4,6,9(14),10,12,25,28-nonaen-20-one
CID 11663010
11-chloro-22-[2-(4-methylpiperazin-1-yl)ethyl]-15-oxa-2,6,8,18,22,29-hexazatetracyclo[22.2.2.13,7.09,14]nonacosa-1(26),3(29),4,6,9(14),10,12,24,27-nonaen-19-one
CID 11577729
4-chloro-18-methoxy-20-oxa-1,8,12,14,23,32-hexazapentacyclo[24.2.2.13,7.19,13.115,19]tritriaconta-3,5,7(33),9(32),10,12,15(31),16,18-nonaen-24-one
CID 66694067
7-chloro-19-methoxy-2-methyl-21-oxa-2,11,13,15,25,29-hexazapentacyclo[27.2.2.14,8.110,14.116,20]hexatriaconta-4(36),5,7,10(35),11,13,16(34),17,19-nonaen-26-one
CID 149165130
15-ethyl-25-oxa-2,4,6,8,15,20-hexazatetracyclo[24.2.2.13,7.19,13]dotriaconta-1(28),3(32),4,6,9,11,13(31),26,29-nonaen-19-one
CID 59375917
15-methyl-26-oxa-2,4,6,8,15,20-hexazatetracyclo[25.2.2.13,7.19,13]tritriaconta-1(29),3(33),4,6,9,11,13(32),27,30-nonaen-19-one
CID 59375885
24-chloro-15-methyl-17-oxo-22-oxa-2,4,8,15,18,29-hexazatetracyclo[21.2.2.13,7.19,13]nonacosa-1(25),3,5,7(29),9,11,13(28),23,26-nonaene-6-carbonitrile
CID 66679321
6-oxa-1,10,18,20,23,24,26-heptazapentacyclo[17.5.2.22,5.214,17.022,25]triaconta-2(30),3,5(29),14(28),15,17(27),19,21,23,25-decaen-9-one
CID 136630374
1,8,10,12,17,22,25,31-octazapentacyclo[23.2.2.13,7.19,13.114,18]dotriaconta-3(32),4,6,9,11,13(31),14(30),15,17-nonaen-23-one
CID 15952538
21-oxa-2,3,7,9,17,29-hexazapentacyclo[20.2.2.210,13.14,8.03,5]nonacosa-1(24),4(29),5,7,10(28),11,13(27),22,25-nonaen-18-one
CID 129142817
24-chloro-12-methoxy-21-methyl-14-oxa-2,4,6,8,17,21-hexazatetracyclo[21.3.1.13,7.19,13]nonacosa-1(27),3(29),4,6,9(28),10,12,23,25-nonaen-18-one
CID 11670241

Frequently Asked Questions

What is the IUPAC name of 16-(iodomethyl)-18-oxa-1,7,11,13,22,26,33-heptazapentacyclo[24.2.2.23,6.214,17.18,12]pentatriaconta-3(35),4,6(34),8(33),9,11,14,16,31-nonaen-23-one?
The IUPAC name of 16-(iodomethyl)-18-oxa-1,7,11,13,22,26,33-heptazapentacyclo[24.2.2.23,6.214,17.18,12]pentatriaconta-3(35),4,6(34),8(33),9,11,14,16,31-nonaen-23-one (CID 89429431) is 16-(iodomethyl)-18-oxa-1,7,11,13,22,26,33-heptazapentacyclo[24.2.2.23,6.214,17.18,12]pentatriaconta-3(35),4,6(34),8(33),9,11,14,16,31-nonaen-23-one.
What is the SMILES notation for 16-(iodomethyl)-18-oxa-1,7,11,13,22,26,33-heptazapentacyclo[24.2.2.23,6.214,17.18,12]pentatriaconta-3(35),4,6(34),8(33),9,11,14,16,31-nonaen-23-one?
The canonical SMILES for 16-(iodomethyl)-18-oxa-1,7,11,13,22,26,33-heptazapentacyclo[24.2.2.23,6.214,17.18,12]pentatriaconta-3(35),4,6(34),8(33),9,11,14,16,31-nonaen-23-one is O=C1CCN2CCN(CC2)Cc2ccc(cc2)Nc2ccnc(n2)Nc2ccc(c(CI)c2)OCCCN1.
What is the InChIKey of 16-(iodomethyl)-18-oxa-1,7,11,13,22,26,33-heptazapentacyclo[24.2.2.23,6.214,17.18,12]pentatriaconta-3(35),4,6(34),8(33),9,11,14,16,31-nonaen-23-one?
The InChIKey is WUBPDEBDGVIOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34IN7O2/c29-19-22-18-24-6-7-25(22)38-17-1-10-30-27(37)9-12-35-13-15-36(16-14-35)20-21-2-4-23(5-3-21)32-26-8-11-31-28(33-24)34-26/h2-8,11,18H,1,9-10,12-17,19-20H2,(H,30,37)(H2,31,32,33,34).
What are the key properties of 16-(iodomethyl)-18-oxa-1,7,11,13,22,26,33-heptazapentacyclo[24.2.2.23,6.214,17.18,12]pentatriaconta-3(35),4,6(34),8(33),9,11,14,16,31-nonaen-23-one?
16-(iodomethyl)-18-oxa-1,7,11,13,22,26,33-heptazapentacyclo[24.2.2.23,6.214,17.18,12]pentatriaconta-3(35),4,6(34),8(33),9,11,14,16,31-nonaen-23-one has a molecular weight of 627.53 g/mol, XLogP of 4.31, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(iodomethyl)-18-oxa-1,7,11,13,22,26,33-heptazapentacyclo[24.2.2.23,6.214,17.18,12]pentatriaconta-3(35),4,6(34),8(33),9,11,14,16,31-nonaen-23-one is sourced from PubChem (CID 89429431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).