23-phenyl-6,16-dioxa-23-azaheptacyclo[9.9.5.02,10.04,8.012,20.014,18.021,25]pentacosa-2,4(8),9,12,14(18),19-hexaene-5,7,15,17,22,24-hexone

C28H13NO8 — CID 146369901

IUPAC23-phenyl-6,16-dioxa-23-azaheptacyclo[9.9.5.02,10.04,8.012,20.014,18.021,25]pentacosa-2,4(8),9,12,14(18),19-hexaene-5,7,15,17,22,24-hexone
SMILESO=C1OC(=O)c2cc3c(cc21)C1c2cc4c(cc2C3C2C(=O)N(c3ccccc3)C(=O)C12)C(=O)OC4=O
InChIInChI=1S/C28H13NO8/c30-23-21-19-11-6-15-16(26(33)36-25(15)32)7-12(11)20(22(21)24(31)29(23)10-4-2-1-3-5-10)14-9-18-17(8-13(14)19)27(34)37-28(18)35/h1-9,19-22H
InChIKeyNIWCAZJPYFKSAM-UHFFFAOYSA-N
MW491.41 g/mol
LogP2.70
Rot. Bonds1

About 23-phenyl-6,16-dioxa-23-azaheptacyclo[9.9.5.02,10.04,8.012,20.014,18.021,25]pentacosa-2,4(8),9,12,14(18),19-hexaene-5,7,15,17,22,24-hexone

23-phenyl-6,16-dioxa-23-azaheptacyclo[9.9.5.02,10.04,8.012,20.014,18.021,25]pentacosa-2,4(8),9,12,14(18),19-hexaene-5,7,15,17,22,24-hexone (PubChem CID 146369901) has the molecular formula C28H13NO8 and a molecular weight of 491.41 g/mol. Its IUPAC name is 23-phenyl-6,16-dioxa-23-azaheptacyclo[9.9.5.02,10.04,8.012,20.014,18.021,25]pentacosa-2,4(8),9,12,14(18),19-hexaene-5,7,15,17,22,24-hexone.

Molecular Properties

Compound Name23-phenyl-6,16-dioxa-23-azaheptacyclo[9.9.5.02,10.04,8.012,20.014,18.021,25]pentacosa-2,4(8),9,12,14(18),19-hexaene-5,7,15,17,22,24-hexone
PubChem CID146369901
Molecular FormulaC28H13NO8
Molecular Weight491.41 g/mol
Exact Mass491.06
IUPAC Name23-phenyl-6,16-dioxa-23-azaheptacyclo[9.9.5.02,10.04,8.012,20.014,18.021,25]pentacosa-2,4(8),9,12,14(18),19-hexaene-5,7,15,17,22,24-hexone
SMILESO=C1OC(=O)c2cc3c(cc21)C1c2cc4c(cc2C3C2C(=O)N(c3ccccc3)C(=O)C12)C(=O)OC4=O
InChIInChI=1S/C28H13NO8/c30-23-21-19-11-6-15-16(26(33)36-25(15)32)7-12(11)20(22(21)24(31)29(23)10-4-2-1-3-5-10)14-9-18-17(8-13(14)19)27(34)37-28(18)35/h1-9,19-22H
InChIKeyNIWCAZJPYFKSAM-UHFFFAOYSA-N
XLogP2.70
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 23-phenyl-6,16-dioxa-23-azaheptacyclo[9.9.5.02,10.04,8.012,20.014,18.021,25]pentacosa-2,4(8),9,12,14(18),19-hexaene-5,7,15,17,22,24-hexone with MolForge

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Related Compounds

(15R,19S)-17-[4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 9499743
(15S,19S)-17-(4-aminophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 6989826
(15R,19S)-17-(3-aminophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1102499
4-phenyl-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 162787664
(15S,19R)-17-(4-bromophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1106975
(15R,19S)-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1375546
17-(4-phenoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2931033
4,11-bis[4-amino-2-(trifluoromethyl)phenyl]-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione
CID 146369155
(15S,19S)-17-(3,5-dimethylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1329558
(1R,12R,13S,17S)-15-phenyl-18-thia-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione
CID 98207922
16-phenyl-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-15,17-dione
CID 102335192
17-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 5192921

Frequently Asked Questions

What is the IUPAC name of 23-phenyl-6,16-dioxa-23-azaheptacyclo[9.9.5.02,10.04,8.012,20.014,18.021,25]pentacosa-2,4(8),9,12,14(18),19-hexaene-5,7,15,17,22,24-hexone?
The IUPAC name of 23-phenyl-6,16-dioxa-23-azaheptacyclo[9.9.5.02,10.04,8.012,20.014,18.021,25]pentacosa-2,4(8),9,12,14(18),19-hexaene-5,7,15,17,22,24-hexone (CID 146369901) is 23-phenyl-6,16-dioxa-23-azaheptacyclo[9.9.5.02,10.04,8.012,20.014,18.021,25]pentacosa-2,4(8),9,12,14(18),19-hexaene-5,7,15,17,22,24-hexone.
What is the SMILES notation for 23-phenyl-6,16-dioxa-23-azaheptacyclo[9.9.5.02,10.04,8.012,20.014,18.021,25]pentacosa-2,4(8),9,12,14(18),19-hexaene-5,7,15,17,22,24-hexone?
The canonical SMILES for 23-phenyl-6,16-dioxa-23-azaheptacyclo[9.9.5.02,10.04,8.012,20.014,18.021,25]pentacosa-2,4(8),9,12,14(18),19-hexaene-5,7,15,17,22,24-hexone is O=C1OC(=O)c2cc3c(cc21)C1c2cc4c(cc2C3C2C(=O)N(c3ccccc3)C(=O)C12)C(=O)OC4=O.
What is the InChIKey of 23-phenyl-6,16-dioxa-23-azaheptacyclo[9.9.5.02,10.04,8.012,20.014,18.021,25]pentacosa-2,4(8),9,12,14(18),19-hexaene-5,7,15,17,22,24-hexone?
The InChIKey is NIWCAZJPYFKSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H13NO8/c30-23-21-19-11-6-15-16(26(33)36-25(15)32)7-12(11)20(22(21)24(31)29(23)10-4-2-1-3-5-10)14-9-18-17(8-13(14)19)27(34)37-28(18)35/h1-9,19-22H.
What are the key properties of 23-phenyl-6,16-dioxa-23-azaheptacyclo[9.9.5.02,10.04,8.012,20.014,18.021,25]pentacosa-2,4(8),9,12,14(18),19-hexaene-5,7,15,17,22,24-hexone?
23-phenyl-6,16-dioxa-23-azaheptacyclo[9.9.5.02,10.04,8.012,20.014,18.021,25]pentacosa-2,4(8),9,12,14(18),19-hexaene-5,7,15,17,22,24-hexone has a molecular weight of 491.41 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 23-phenyl-6,16-dioxa-23-azaheptacyclo[9.9.5.02,10.04,8.012,20.014,18.021,25]pentacosa-2,4(8),9,12,14(18),19-hexaene-5,7,15,17,22,24-hexone is sourced from PubChem (CID 146369901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).