4-[(3-hydroxypyrrolidin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one

C19H17N3O3 — CID 11544555

IUPAC4-[(3-hydroxypyrrolidin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one
SMILESO=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CCC(O)C3)cc1-2
InChIInChI=1S/C19H17N3O3/c23-12-6-7-22(10-12)9-11-4-5-15-14(8-11)18-17-13(19(24)21-20-18)2-1-3-16(17)25-15/h1-5,8,12,23H,6-7,9-10H2,(H,21,24)
InChIKeyNTFPSEQXKLIITP-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.26
Rot. Bonds2

About 4-[(3-hydroxypyrrolidin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one

4-[(3-hydroxypyrrolidin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one (PubChem CID 11544555) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-[(3-hydroxypyrrolidin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one.

Molecular Properties

Compound Name4-[(3-hydroxypyrrolidin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one
PubChem CID11544555
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name4-[(3-hydroxypyrrolidin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one
SMILESO=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CCC(O)C3)cc1-2
InChIInChI=1S/C19H17N3O3/c23-12-6-7-22(10-12)9-11-4-5-15-14(8-11)18-17-13(19(24)21-20-18)2-1-3-16(17)25-15/h1-5,8,12,23H,6-7,9-10H2,(H,21,24)
InChIKeyNTFPSEQXKLIITP-UHFFFAOYSA-N
XLogP2.26
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(3-hydroxypyrrolidin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxypyrrolidin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
The IUPAC name of 4-[(3-hydroxypyrrolidin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one (CID 11544555) is 4-[(3-hydroxypyrrolidin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one.
What is the SMILES notation for 4-[(3-hydroxypyrrolidin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
The canonical SMILES for 4-[(3-hydroxypyrrolidin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one is O=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CCC(O)C3)cc1-2.
What is the InChIKey of 4-[(3-hydroxypyrrolidin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
The InChIKey is NTFPSEQXKLIITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c23-12-6-7-22(10-12)9-11-4-5-15-14(8-11)18-17-13(19(24)21-20-18)2-1-3-16(17)25-15/h1-5,8,12,23H,6-7,9-10H2,(H,21,24).
What are the key properties of 4-[(3-hydroxypyrrolidin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
4-[(3-hydroxypyrrolidin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one has a molecular weight of 335.36 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxypyrrolidin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one is sourced from PubChem (CID 11544555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).