5,7-difluoro-2-propan-2-yl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-14-one

C20H21F2N5O2 — CID 155520832

IUPAC5,7-difluoro-2-propan-2-yl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-14-one
SMILESCC(C)N1Cc2cc(c(F)cc2F)OCCCNC(=O)c2cnn3ccc1nc23
InChIInChI=1S/C20H21F2N5O2/c1-12(2)26-11-13-8-17(16(22)9-15(13)21)29-7-3-5-23-20(28)14-10-24-27-6-4-18(26)25-19(14)27/h4,6,8-10,12H,3,5,7,11H2,1-2H3,(H,23,28)
InChIKeyQGGXHLDONRQJQK-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.93
Rot. Bonds1

About 5,7-difluoro-2-propan-2-yl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-14-one

5,7-difluoro-2-propan-2-yl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-14-one (PubChem CID 155520832) has the molecular formula C20H21F2N5O2 and a molecular weight of 401.42 g/mol. Its IUPAC name is 5,7-difluoro-2-propan-2-yl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-14-one.

Molecular Properties

Compound Name5,7-difluoro-2-propan-2-yl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-14-one
PubChem CID155520832
Molecular FormulaC20H21F2N5O2
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name5,7-difluoro-2-propan-2-yl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-14-one
SMILESCC(C)N1Cc2cc(c(F)cc2F)OCCCNC(=O)c2cnn3ccc1nc23
InChIInChI=1S/C20H21F2N5O2/c1-12(2)26-11-13-8-17(16(22)9-15(13)21)29-7-3-5-23-20(28)14-10-24-27-6-4-18(26)25-19(14)27/h4,6,8-10,12H,3,5,7,11H2,1-2H3,(H,23,28)
InChIKeyQGGXHLDONRQJQK-UHFFFAOYSA-N
XLogP2.93
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5,7-difluoro-2-propan-2-yl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-2-propan-2-yl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-14-one?
The IUPAC name of 5,7-difluoro-2-propan-2-yl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-14-one (CID 155520832) is 5,7-difluoro-2-propan-2-yl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-14-one.
What is the SMILES notation for 5,7-difluoro-2-propan-2-yl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-14-one?
The canonical SMILES for 5,7-difluoro-2-propan-2-yl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-14-one is CC(C)N1Cc2cc(c(F)cc2F)OCCCNC(=O)c2cnn3ccc1nc23.
What is the InChIKey of 5,7-difluoro-2-propan-2-yl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-14-one?
The InChIKey is QGGXHLDONRQJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O2/c1-12(2)26-11-13-8-17(16(22)9-15(13)21)29-7-3-5-23-20(28)14-10-24-27-6-4-18(26)25-19(14)27/h4,6,8-10,12H,3,5,7,11H2,1-2H3,(H,23,28).
What are the key properties of 5,7-difluoro-2-propan-2-yl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-14-one?
5,7-difluoro-2-propan-2-yl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-14-one has a molecular weight of 401.42 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-2-propan-2-yl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-14-one is sourced from PubChem (CID 155520832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).