10-(2-methylanilino)-12-(2-methylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

C25H23N3O2 — CID 171785311

IUPAC10-(2-methylanilino)-12-(2-methylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESCc1ccccc1Nc1cc(NCC(C)C)c2noc3c2c1C(=O)c1ccccc1-3
InChIInChI=1S/C25H23N3O2/c1-14(2)13-26-20-12-19(27-18-11-7-4-8-15(18)3)21-22-23(20)28-30-25(22)17-10-6-5-9-16(17)24(21)29/h4-12,14,26-27H,13H2,1-3H3
InChIKeySCYRAMAKOOLOBM-UHFFFAOYSA-N
MW397.48 g/mol
LogP6.16
Rot. Bonds5

About 10-(2-methylanilino)-12-(2-methylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

10-(2-methylanilino)-12-(2-methylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (PubChem CID 171785311) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 10-(2-methylanilino)-12-(2-methylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.

Molecular Properties

Compound Name10-(2-methylanilino)-12-(2-methylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
PubChem CID171785311
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name10-(2-methylanilino)-12-(2-methylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESCc1ccccc1Nc1cc(NCC(C)C)c2noc3c2c1C(=O)c1ccccc1-3
InChIInChI=1S/C25H23N3O2/c1-14(2)13-26-20-12-19(27-18-11-7-4-8-15(18)3)21-22-23(20)28-30-25(22)17-10-6-5-9-16(17)24(21)29/h4-12,14,26-27H,13H2,1-3H3
InChIKeySCYRAMAKOOLOBM-UHFFFAOYSA-N
XLogP6.16
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(2-methylanilino)-12-(2-methylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The IUPAC name of 10-(2-methylanilino)-12-(2-methylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (CID 171785311) is 10-(2-methylanilino)-12-(2-methylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.
What is the SMILES notation for 10-(2-methylanilino)-12-(2-methylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The canonical SMILES for 10-(2-methylanilino)-12-(2-methylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is Cc1ccccc1Nc1cc(NCC(C)C)c2noc3c2c1C(=O)c1ccccc1-3.
What is the InChIKey of 10-(2-methylanilino)-12-(2-methylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The InChIKey is SCYRAMAKOOLOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-14(2)13-26-20-12-19(27-18-11-7-4-8-15(18)3)21-22-23(20)28-30-25(22)17-10-6-5-9-16(17)24(21)29/h4-12,14,26-27H,13H2,1-3H3.
What are the key properties of 10-(2-methylanilino)-12-(2-methylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
10-(2-methylanilino)-12-(2-methylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one has a molecular weight of 397.48 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-methylanilino)-12-(2-methylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is sourced from PubChem (CID 171785311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).