4-cyclopropyl-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one

C21H21N3O3 — CID 166835834

IUPAC4-cyclopropyl-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
SMILESO=C1NCCCOc2ccc3[nH]nc(c3c2)-c2cc(cc(C3CC3)c2)CO1
InChIInChI=1S/C21H21N3O3/c25-21-22-6-1-7-26-17-4-5-19-18(11-17)20(24-23-19)16-9-13(12-27-21)8-15(10-16)14-2-3-14/h4-5,8-11,14H,1-3,6-7,12H2,(H,22,25)(H,23,24)
InChIKeyBNCFFNQBOFFMQN-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.12
Rot. Bonds1

About 4-cyclopropyl-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one

4-cyclopropyl-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one (PubChem CID 166835834) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-cyclopropyl-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one.

Molecular Properties

Compound Name4-cyclopropyl-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
PubChem CID166835834
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name4-cyclopropyl-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
SMILESO=C1NCCCOc2ccc3[nH]nc(c3c2)-c2cc(cc(C3CC3)c2)CO1
InChIInChI=1S/C21H21N3O3/c25-21-22-6-1-7-26-17-4-5-19-18(11-17)20(24-23-19)16-9-13(12-27-21)8-15(10-16)14-2-3-14/h4-5,8-11,14H,1-3,6-7,12H2,(H,22,25)(H,23,24)
InChIKeyBNCFFNQBOFFMQN-UHFFFAOYSA-N
XLogP4.12
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-cyclopropyl-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one?
The IUPAC name of 4-cyclopropyl-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one (CID 166835834) is 4-cyclopropyl-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one.
What is the SMILES notation for 4-cyclopropyl-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one?
The canonical SMILES for 4-cyclopropyl-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one is O=C1NCCCOc2ccc3[nH]nc(c3c2)-c2cc(cc(C3CC3)c2)CO1.
What is the InChIKey of 4-cyclopropyl-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one?
The InChIKey is BNCFFNQBOFFMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-21-22-6-1-7-26-17-4-5-19-18(11-17)20(24-23-19)16-9-13(12-27-21)8-15(10-16)14-2-3-14/h4-5,8-11,14H,1-3,6-7,12H2,(H,22,25)(H,23,24).
What are the key properties of 4-cyclopropyl-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one?
4-cyclopropyl-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one has a molecular weight of 363.42 g/mol, XLogP of 4.12, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one is sourced from PubChem (CID 166835834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).