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

C20H21N3O3 — CID 46257097

IUPAC12-(butylamino)-10-(2-hydroxyethylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESCCCCNc1cc(NCCO)c2c3c(onc13)-c1ccccc1C2=O
InChIInChI=1S/C20H21N3O3/c1-2-3-8-21-15-11-14(22-9-10-24)16-17-18(15)23-26-20(17)13-7-5-4-6-12(13)19(16)25/h4-7,11,21-22,24H,2-3,8-10H2,1H3
InChIKeyVCMMKVBXRBTVAL-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.66
Rot. Bonds7

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

12-(butylamino)-10-(2-hydroxyethylamino)-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 46257097) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 12-(butylamino)-10-(2-hydroxyethylamino)-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 Name12-(butylamino)-10-(2-hydroxyethylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
PubChem CID46257097
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name12-(butylamino)-10-(2-hydroxyethylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESCCCCNc1cc(NCCO)c2c3c(onc13)-c1ccccc1C2=O
InChIInChI=1S/C20H21N3O3/c1-2-3-8-21-15-11-14(22-9-10-24)16-17-18(15)23-26-20(17)13-7-5-4-6-12(13)19(16)25/h4-7,11,21-22,24H,2-3,8-10H2,1H3
InChIKeyVCMMKVBXRBTVAL-UHFFFAOYSA-N
XLogP3.66
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 12-(butylamino)-10-(2-hydroxyethylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(butylamino)-10-(2-hydroxyethylamino)-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 12-(butylamino)-10-(2-hydroxyethylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (CID 46257097) is 12-(butylamino)-10-(2-hydroxyethylamino)-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 12-(butylamino)-10-(2-hydroxyethylamino)-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 12-(butylamino)-10-(2-hydroxyethylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is CCCCNc1cc(NCCO)c2c3c(onc13)-c1ccccc1C2=O.
What is the InChIKey of 12-(butylamino)-10-(2-hydroxyethylamino)-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 VCMMKVBXRBTVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-2-3-8-21-15-11-14(22-9-10-24)16-17-18(15)23-26-20(17)13-7-5-4-6-12(13)19(16)25/h4-7,11,21-22,24H,2-3,8-10H2,1H3.
What are the key properties of 12-(butylamino)-10-(2-hydroxyethylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
12-(butylamino)-10-(2-hydroxyethylamino)-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 351.41 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(butylamino)-10-(2-hydroxyethylamino)-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 46257097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).