24-(azetidin-1-yl)-11-chloro-18,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one

C27H34ClN7O2 — CID 167383085

IUPAC24-(azetidin-1-yl)-11-chloro-18,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one
SMILESCN1CCOc2ccc(Cl)cc2C(=O)N2CCCCC2c2cc3nc(N4CCC4)cc(n3n2)N(C)CC1
InChIInChI=1S/C27H34ClN7O2/c1-31-12-13-32(2)26-18-24(33-9-5-10-33)29-25-17-21(30-35(25)26)22-6-3-4-11-34(22)27(36)20-16-19(28)7-8-23(20)37-15-14-31/h7-8,16-18,22H,3-6,9-15H2,1-2H3
InChIKeyWIAVBTFBPORVAZ-UHFFFAOYSA-N
MW524.07 g/mol
LogP3.72
Rot. Bonds1

About 24-(azetidin-1-yl)-11-chloro-18,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one

24-(azetidin-1-yl)-11-chloro-18,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one (PubChem CID 167383085) has the molecular formula C27H34ClN7O2 and a molecular weight of 524.07 g/mol. Its IUPAC name is 24-(azetidin-1-yl)-11-chloro-18,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one.

Molecular Properties

Compound Name24-(azetidin-1-yl)-11-chloro-18,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one
PubChem CID167383085
Molecular FormulaC27H34ClN7O2
Molecular Weight524.07 g/mol
Exact Mass523.25
IUPAC Name24-(azetidin-1-yl)-11-chloro-18,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one
SMILESCN1CCOc2ccc(Cl)cc2C(=O)N2CCCCC2c2cc3nc(N4CCC4)cc(n3n2)N(C)CC1
InChIInChI=1S/C27H34ClN7O2/c1-31-12-13-32(2)26-18-24(33-9-5-10-33)29-25-17-21(30-35(25)26)22-6-3-4-11-34(22)27(36)20-16-19(28)7-8-23(20)37-15-14-31/h7-8,16-18,22H,3-6,9-15H2,1-2H3
InChIKeyWIAVBTFBPORVAZ-UHFFFAOYSA-N
XLogP3.72
TPSA69.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.07
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 24-(azetidin-1-yl)-11-chloro-18,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 24-(azetidin-1-yl)-11-chloro-18,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one?
The IUPAC name of 24-(azetidin-1-yl)-11-chloro-18,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one (CID 167383085) is 24-(azetidin-1-yl)-11-chloro-18,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one.
What is the SMILES notation for 24-(azetidin-1-yl)-11-chloro-18,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one?
The canonical SMILES for 24-(azetidin-1-yl)-11-chloro-18,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one is CN1CCOc2ccc(Cl)cc2C(=O)N2CCCCC2c2cc3nc(N4CCC4)cc(n3n2)N(C)CC1.
What is the InChIKey of 24-(azetidin-1-yl)-11-chloro-18,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one?
The InChIKey is WIAVBTFBPORVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN7O2/c1-31-12-13-32(2)26-18-24(33-9-5-10-33)29-25-17-21(30-35(25)26)22-6-3-4-11-34(22)27(36)20-16-19(28)7-8-23(20)37-15-14-31/h7-8,16-18,22H,3-6,9-15H2,1-2H3.
What are the key properties of 24-(azetidin-1-yl)-11-chloro-18,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one?
24-(azetidin-1-yl)-11-chloro-18,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one has a molecular weight of 524.07 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 24-(azetidin-1-yl)-11-chloro-18,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one is sourced from PubChem (CID 167383085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).