14-[(E)-(4-chlorophenyl)methylideneamino]-13-imino-11-methyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaen-9-one

C22H15ClN4O3 — CID 11796314

IUPAC14-[(E)-(4-chlorophenyl)methylideneamino]-13-imino-11-methyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaen-9-one
SMILES[H]/N=c1/c2c(ncn1/N=C/c1ccc(Cl)cc1)Oc1c(c(=O)oc3ccccc13)C2C
InChIInChI=1S/C22H15ClN4O3/c1-12-17-19(15-4-2-3-5-16(15)29-22(17)28)30-21-18(12)20(24)27(11-25-21)26-10-13-6-8-14(23)9-7-13/h2-12,24H,1H3/b24-20-,26-10+
InChIKeyADOHRZFRCDVOBW-NFTUGAAFSA-N
MW418.84 g/mol
LogP4.26
Rot. Bonds2

About 14-[(E)-(4-chlorophenyl)methylideneamino]-13-imino-11-methyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaen-9-one

14-[(E)-(4-chlorophenyl)methylideneamino]-13-imino-11-methyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaen-9-one (PubChem CID 11796314) has the molecular formula C22H15ClN4O3 and a molecular weight of 418.84 g/mol. Its IUPAC name is 14-[(E)-(4-chlorophenyl)methylideneamino]-13-imino-11-methyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaen-9-one.

Molecular Properties

Compound Name14-[(E)-(4-chlorophenyl)methylideneamino]-13-imino-11-methyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaen-9-one
PubChem CID11796314
Molecular FormulaC22H15ClN4O3
Molecular Weight418.84 g/mol
Exact Mass418.08
IUPAC Name14-[(E)-(4-chlorophenyl)methylideneamino]-13-imino-11-methyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaen-9-one
SMILES[H]/N=c1/c2c(ncn1/N=C/c1ccc(Cl)cc1)Oc1c(c(=O)oc3ccccc13)C2C
InChIInChI=1S/C22H15ClN4O3/c1-12-17-19(15-4-2-3-5-16(15)29-22(17)28)30-21-18(12)20(24)27(11-25-21)26-10-13-6-8-14(23)9-7-13/h2-12,24H,1H3/b24-20-,26-10+
InChIKeyADOHRZFRCDVOBW-NFTUGAAFSA-N
XLogP4.26
TPSA93.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.84
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 14-[(E)-(4-chlorophenyl)methylideneamino]-13-imino-11-methyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaen-9-one with MolForge

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Related Compounds

14-amino-11-(4-chlorophenyl)-13-imino-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaen-9-one
CID 101007667
6-(chloromethyl)-2-methyl-12,20-dioxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18-octaen-21-one
CID 10383526
13-amino-11-(4-chlorophenyl)-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12,14,16-heptaen-9-one
CID 15425881
2-amino-4-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2855827
13-(2-chlorophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione
CID 139237910
2-amino-4-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 71482431
(3R,4R)-4-(furan-2-yl)-2-imino-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile
CID 7114899
2-amino-3-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-4H-pyrano[3,2-c]chromen-5-one
CID 2936265
5-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-imine
CID 23855942
(Z)-1-(4-chlorophenyl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
CID 9027661
3-[(4-chlorophenyl)methylideneamino]chromen-2-one
CID 15930944
15-methyl-11-phenyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione
CID 11840825

Frequently Asked Questions

What is the IUPAC name of 14-[(E)-(4-chlorophenyl)methylideneamino]-13-imino-11-methyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaen-9-one?
The IUPAC name of 14-[(E)-(4-chlorophenyl)methylideneamino]-13-imino-11-methyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaen-9-one (CID 11796314) is 14-[(E)-(4-chlorophenyl)methylideneamino]-13-imino-11-methyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaen-9-one.
What is the SMILES notation for 14-[(E)-(4-chlorophenyl)methylideneamino]-13-imino-11-methyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaen-9-one?
The canonical SMILES for 14-[(E)-(4-chlorophenyl)methylideneamino]-13-imino-11-methyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaen-9-one is [H]/N=c1/c2c(ncn1/N=C/c1ccc(Cl)cc1)Oc1c(c(=O)oc3ccccc13)C2C.
What is the InChIKey of 14-[(E)-(4-chlorophenyl)methylideneamino]-13-imino-11-methyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaen-9-one?
The InChIKey is ADOHRZFRCDVOBW-NFTUGAAFSA-N. The full InChI is InChI=1S/C22H15ClN4O3/c1-12-17-19(15-4-2-3-5-16(15)29-22(17)28)30-21-18(12)20(24)27(11-25-21)26-10-13-6-8-14(23)9-7-13/h2-12,24H,1H3/b24-20-,26-10+.
What are the key properties of 14-[(E)-(4-chlorophenyl)methylideneamino]-13-imino-11-methyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaen-9-one?
14-[(E)-(4-chlorophenyl)methylideneamino]-13-imino-11-methyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaen-9-one has a molecular weight of 418.84 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[(E)-(4-chlorophenyl)methylideneamino]-13-imino-11-methyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaen-9-one is sourced from PubChem (CID 11796314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).