N-(4-chloro-5,17-diazapentacyclo[8.7.0.02,7.011,16.013,15]heptadeca-1(10),2,4,6,11(16)-pentaen-12-ylidene)hydroxylamine;13-chloro-4,9,14-triazapentacyclo[8.8.0.02,8.05,7.011,16]octadeca-1(10),2(8),11,13,15-pentaen-3-one

C30H24Cl2N6O2 — CID 159961735

IUPACN-(4-chloro-5,17-diazapentacyclo[8.7.0.02,7.011,16.013,15]heptadeca-1(10),2,4,6,11(16)-pentaen-12-ylidene)hydroxylamine;13-chloro-4,9,14-triazapentacyclo[8.8.0.02,8.05,7.011,16]octadeca-1(10),2(8),11,13,15-pentaen-3-one
SMILESO=C1NC2CC2c2[nH]c3c(c21)CCc1cnc(Cl)cc1-3.ON=C1c2c([nH]c3c2CCc2cnc(Cl)cc2-3)C2CC12
InChIInChI=1S/2C15H12ClN3O/c16-11-4-8-6(5-17-11)1-2-7-12-14(19-13(7)8)9-3-10(9)18-15(12)20;16-11-4-8-6(5-17-11)1-2-7-12-14(18-13(7)8)9-3-10(9)15(12)19-20/h4-5,9-10,19H,1-3H2,(H,18,20);4-5,9-10,18,20H,1-3H2
InChIKeyODKNDZGLRJGMCY-UHFFFAOYSA-N
MW571.47 g/mol
LogP5.55
Rot. Bonds

About N-(4-chloro-5,17-diazapentacyclo[8.7.0.02,7.011,16.013,15]heptadeca-1(10),2,4,6,11(16)-pentaen-12-ylidene)hydroxylamine;13-chloro-4,9,14-triazapentacyclo[8.8.0.02,8.05,7.011,16]octadeca-1(10),2(8),11,13,15-pentaen-3-one

N-(4-chloro-5,17-diazapentacyclo[8.7.0.02,7.011,16.013,15]heptadeca-1(10),2,4,6,11(16)-pentaen-12-ylidene)hydroxylamine;13-chloro-4,9,14-triazapentacyclo[8.8.0.02,8.05,7.011,16]octadeca-1(10),2(8),11,13,15-pentaen-3-one (PubChem CID 159961735) has the molecular formula C30H24Cl2N6O2 and a molecular weight of 571.47 g/mol. Its IUPAC name is N-(4-chloro-5,17-diazapentacyclo[8.7.0.02,7.011,16.013,15]heptadeca-1(10),2,4,6,11(16)-pentaen-12-ylidene)hydroxylamine;13-chloro-4,9,14-triazapentacyclo[8.8.0.02,8.05,7.011,16]octadeca-1(10),2(8),11,13,15-pentaen-3-one.

Molecular Properties

Compound NameN-(4-chloro-5,17-diazapentacyclo[8.7.0.02,7.011,16.013,15]heptadeca-1(10),2,4,6,11(16)-pentaen-12-ylidene)hydroxylamine;13-chloro-4,9,14-triazapentacyclo[8.8.0.02,8.05,7.011,16]octadeca-1(10),2(8),11,13,15-pentaen-3-one
PubChem CID159961735
Molecular FormulaC30H24Cl2N6O2
Molecular Weight571.47 g/mol
Exact Mass570.13
IUPAC NameN-(4-chloro-5,17-diazapentacyclo[8.7.0.02,7.011,16.013,15]heptadeca-1(10),2,4,6,11(16)-pentaen-12-ylidene)hydroxylamine;13-chloro-4,9,14-triazapentacyclo[8.8.0.02,8.05,7.011,16]octadeca-1(10),2(8),11,13,15-pentaen-3-one
SMILESO=C1NC2CC2c2[nH]c3c(c21)CCc1cnc(Cl)cc1-3.ON=C1c2c([nH]c3c2CCc2cnc(Cl)cc2-3)C2CC12
InChIInChI=1S/2C15H12ClN3O/c16-11-4-8-6(5-17-11)1-2-7-12-14(19-13(7)8)9-3-10(9)18-15(12)20;16-11-4-8-6(5-17-11)1-2-7-12-14(18-13(7)8)9-3-10(9)15(12)19-20/h4-5,9-10,19H,1-3H2,(H,18,20);4-5,9-10,18,20H,1-3H2
InChIKeyODKNDZGLRJGMCY-UHFFFAOYSA-N
XLogP5.55
TPSA119.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.47
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-5,17-diazapentacyclo[8.7.0.02,7.011,16.013,15]heptadeca-1(10),2,4,6,11(16)-pentaen-12-ylidene)hydroxylamine;13-chloro-4,9,14-triazapentacyclo[8.8.0.02,8.05,7.011,16]octadeca-1(10),2(8),11,13,15-pentaen-3-one?
The IUPAC name of N-(4-chloro-5,17-diazapentacyclo[8.7.0.02,7.011,16.013,15]heptadeca-1(10),2,4,6,11(16)-pentaen-12-ylidene)hydroxylamine;13-chloro-4,9,14-triazapentacyclo[8.8.0.02,8.05,7.011,16]octadeca-1(10),2(8),11,13,15-pentaen-3-one (CID 159961735) is N-(4-chloro-5,17-diazapentacyclo[8.7.0.02,7.011,16.013,15]heptadeca-1(10),2,4,6,11(16)-pentaen-12-ylidene)hydroxylamine;13-chloro-4,9,14-triazapentacyclo[8.8.0.02,8.05,7.011,16]octadeca-1(10),2(8),11,13,15-pentaen-3-one.
What is the SMILES notation for N-(4-chloro-5,17-diazapentacyclo[8.7.0.02,7.011,16.013,15]heptadeca-1(10),2,4,6,11(16)-pentaen-12-ylidene)hydroxylamine;13-chloro-4,9,14-triazapentacyclo[8.8.0.02,8.05,7.011,16]octadeca-1(10),2(8),11,13,15-pentaen-3-one?
The canonical SMILES for N-(4-chloro-5,17-diazapentacyclo[8.7.0.02,7.011,16.013,15]heptadeca-1(10),2,4,6,11(16)-pentaen-12-ylidene)hydroxylamine;13-chloro-4,9,14-triazapentacyclo[8.8.0.02,8.05,7.011,16]octadeca-1(10),2(8),11,13,15-pentaen-3-one is O=C1NC2CC2c2[nH]c3c(c21)CCc1cnc(Cl)cc1-3.ON=C1c2c([nH]c3c2CCc2cnc(Cl)cc2-3)C2CC12.
What is the InChIKey of N-(4-chloro-5,17-diazapentacyclo[8.7.0.02,7.011,16.013,15]heptadeca-1(10),2,4,6,11(16)-pentaen-12-ylidene)hydroxylamine;13-chloro-4,9,14-triazapentacyclo[8.8.0.02,8.05,7.011,16]octadeca-1(10),2(8),11,13,15-pentaen-3-one?
The InChIKey is ODKNDZGLRJGMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H12ClN3O/c16-11-4-8-6(5-17-11)1-2-7-12-14(19-13(7)8)9-3-10(9)18-15(12)20;16-11-4-8-6(5-17-11)1-2-7-12-14(18-13(7)8)9-3-10(9)15(12)19-20/h4-5,9-10,19H,1-3H2,(H,18,20);4-5,9-10,18,20H,1-3H2.
What are the key properties of N-(4-chloro-5,17-diazapentacyclo[8.7.0.02,7.011,16.013,15]heptadeca-1(10),2,4,6,11(16)-pentaen-12-ylidene)hydroxylamine;13-chloro-4,9,14-triazapentacyclo[8.8.0.02,8.05,7.011,16]octadeca-1(10),2(8),11,13,15-pentaen-3-one?
N-(4-chloro-5,17-diazapentacyclo[8.7.0.02,7.011,16.013,15]heptadeca-1(10),2,4,6,11(16)-pentaen-12-ylidene)hydroxylamine;13-chloro-4,9,14-triazapentacyclo[8.8.0.02,8.05,7.011,16]octadeca-1(10),2(8),11,13,15-pentaen-3-one has a molecular weight of 571.47 g/mol, XLogP of 5.55, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-5,17-diazapentacyclo[8.7.0.02,7.011,16.013,15]heptadeca-1(10),2,4,6,11(16)-pentaen-12-ylidene)hydroxylamine;13-chloro-4,9,14-triazapentacyclo[8.8.0.02,8.05,7.011,16]octadeca-1(10),2(8),11,13,15-pentaen-3-one is sourced from PubChem (CID 159961735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).