15-amino-13-(3-nitrophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one

C25H19N3O5 — CID 72708138

IUPAC15-amino-13-(3-nitrophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one
SMILESNc1c2c(nc3c1C(c1cccc([N+](=O)[O-])c1)c1c(c4ccccc4oc1=O)O3)CCCC2
InChIInChI=1S/C25H19N3O5/c26-22-15-8-1-3-10-17(15)27-24-20(22)19(13-6-5-7-14(12-13)28(30)31)21-23(33-24)16-9-2-4-11-18(16)32-25(21)29/h2,4-7,9,11-12,19H,1,3,8,10H2,(H2,26,27)
InChIKeyJBAXSCCUCJLJCH-UHFFFAOYSA-N
MW441.44 g/mol
LogP4.84
Rot. Bonds2

About 15-amino-13-(3-nitrophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one

15-amino-13-(3-nitrophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one (PubChem CID 72708138) has the molecular formula C25H19N3O5 and a molecular weight of 441.44 g/mol. Its IUPAC name is 15-amino-13-(3-nitrophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one.

Molecular Properties

Compound Name15-amino-13-(3-nitrophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one
PubChem CID72708138
Molecular FormulaC25H19N3O5
Molecular Weight441.44 g/mol
Exact Mass441.13
IUPAC Name15-amino-13-(3-nitrophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one
SMILESNc1c2c(nc3c1C(c1cccc([N+](=O)[O-])c1)c1c(c4ccccc4oc1=O)O3)CCCC2
InChIInChI=1S/C25H19N3O5/c26-22-15-8-1-3-10-17(15)27-24-20(22)19(13-6-5-7-14(12-13)28(30)31)21-23(33-24)16-9-2-4-11-18(16)32-25(21)29/h2,4-7,9,11-12,19H,1,3,8,10H2,(H2,26,27)
InChIKeyJBAXSCCUCJLJCH-UHFFFAOYSA-N
XLogP4.84
TPSA121.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 15-amino-13-(3-nitrophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one?
The IUPAC name of 15-amino-13-(3-nitrophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one (CID 72708138) is 15-amino-13-(3-nitrophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one.
What is the SMILES notation for 15-amino-13-(3-nitrophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one?
The canonical SMILES for 15-amino-13-(3-nitrophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one is Nc1c2c(nc3c1C(c1cccc([N+](=O)[O-])c1)c1c(c4ccccc4oc1=O)O3)CCCC2.
What is the InChIKey of 15-amino-13-(3-nitrophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one?
The InChIKey is JBAXSCCUCJLJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O5/c26-22-15-8-1-3-10-17(15)27-24-20(22)19(13-6-5-7-14(12-13)28(30)31)21-23(33-24)16-9-2-4-11-18(16)32-25(21)29/h2,4-7,9,11-12,19H,1,3,8,10H2,(H2,26,27).
What are the key properties of 15-amino-13-(3-nitrophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one?
15-amino-13-(3-nitrophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one has a molecular weight of 441.44 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-amino-13-(3-nitrophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one is sourced from PubChem (CID 72708138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).