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

C20H13ClN4O3 — CID 101007667

IUPAC14-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
SMILES[H]/N=c1/c2c(ncn1N)Oc1c(c(=O)oc3ccccc13)C2c1ccc(Cl)cc1
InChIInChI=1S/C20H13ClN4O3/c21-11-7-5-10(6-8-11)14-15-17(12-3-1-2-4-13(12)27-20(15)26)28-19-16(14)18(22)25(23)9-24-19/h1-9,14,22H,23H2/b22-18-
InChIKeyVJLBMJIDONFXOO-PYCFMQQDSA-N
MW392.80 g/mol
LogP3.12
Rot. Bonds1

About 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

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 (PubChem CID 101007667) has the molecular formula C20H13ClN4O3 and a molecular weight of 392.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-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
PubChem CID101007667
Molecular FormulaC20H13ClN4O3
Molecular Weight392.80 g/mol
Exact Mass392.07
IUPAC Name14-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
SMILES[H]/N=c1/c2c(ncn1N)Oc1c(c(=O)oc3ccccc13)C2c1ccc(Cl)cc1
InChIInChI=1S/C20H13ClN4O3/c21-11-7-5-10(6-8-11)14-15-17(12-3-1-2-4-13(12)27-20(15)26)28-19-16(14)18(22)25(23)9-24-19/h1-9,14,22H,23H2/b22-18-
InChIKeyVJLBMJIDONFXOO-PYCFMQQDSA-N
XLogP3.12
TPSA107.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
2-amino-3-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-4H-pyrano[3,2-c]chromen-5-one
CID 2936265
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
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-(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-5-oxo-4-phenyl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815057
(4R)-2-amino-4-(3,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1099039
(4R)-2-amino-5-oxo-4-pyridin-4-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 673966
(4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 680069
(4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 680068
(4S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1039920

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=c1/c2c(ncn1N)Oc1c(c(=O)oc3ccccc13)C2c1ccc(Cl)cc1.
What is the InChIKey of 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?
The InChIKey is VJLBMJIDONFXOO-PYCFMQQDSA-N. The full InChI is InChI=1S/C20H13ClN4O3/c21-11-7-5-10(6-8-11)14-15-17(12-3-1-2-4-13(12)27-20(15)26)28-19-16(14)18(22)25(23)9-24-19/h1-9,14,22H,23H2/b22-18-.
What are the key properties of 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?
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 has a molecular weight of 392.80 g/mol, XLogP of 3.12, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101007667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).