(4S,8S)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one

C23H26FN9O4 — CID 131934022

IUPAC(4S,8S)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
SMILESO=C1N[C@H]2CN(c3ncc(F)c(N4CCOCC4)n3)C[C@@H]2OCc2cn(nn2)CCOc2cccnc21
InChIInChI=1S/C23H26FN9O4/c24-16-10-26-23(28-21(16)31-4-7-35-8-5-31)32-12-17-19(13-32)37-14-15-11-33(30-29-15)6-9-36-18-2-1-3-25-20(18)22(34)27-17/h1-3,10-11,17,19H,4-9,12-14H2,(H,27,34)/t17-,19-/m0/s1
InChIKeyVUYZGOIRMLNOJA-HKUYNNGSSA-N
MW511.52 g/mol
LogP0.04
Rot. Bonds2

About (4S,8S)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one

(4S,8S)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one (PubChem CID 131934022) has the molecular formula C23H26FN9O4 and a molecular weight of 511.52 g/mol. Its IUPAC name is (4S,8S)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one.

Molecular Properties

Compound Name(4S,8S)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
PubChem CID131934022
Molecular FormulaC23H26FN9O4
Molecular Weight511.52 g/mol
Exact Mass511.21
IUPAC Name(4S,8S)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
SMILESO=C1N[C@H]2CN(c3ncc(F)c(N4CCOCC4)n3)C[C@@H]2OCc2cn(nn2)CCOc2cccnc21
InChIInChI=1S/C23H26FN9O4/c24-16-10-26-23(28-21(16)31-4-7-35-8-5-31)32-12-17-19(13-32)37-14-15-11-33(30-29-15)6-9-36-18-2-1-3-25-20(18)22(34)27-17/h1-3,10-11,17,19H,4-9,12-14H2,(H,27,34)/t17-,19-/m0/s1
InChIKeyVUYZGOIRMLNOJA-HKUYNNGSSA-N
XLogP0.04
TPSA132.65 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.52
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (4S,8S)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,8S)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one?
The IUPAC name of (4S,8S)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one (CID 131934022) is (4S,8S)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one.
What is the SMILES notation for (4S,8S)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one?
The canonical SMILES for (4S,8S)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one is O=C1N[C@H]2CN(c3ncc(F)c(N4CCOCC4)n3)C[C@@H]2OCc2cn(nn2)CCOc2cccnc21.
What is the InChIKey of (4S,8S)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one?
The InChIKey is VUYZGOIRMLNOJA-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H26FN9O4/c24-16-10-26-23(28-21(16)31-4-7-35-8-5-31)32-12-17-19(13-32)37-14-15-11-33(30-29-15)6-9-36-18-2-1-3-25-20(18)22(34)27-17/h1-3,10-11,17,19H,4-9,12-14H2,(H,27,34)/t17-,19-/m0/s1.
What are the key properties of (4S,8S)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one?
(4S,8S)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one has a molecular weight of 511.52 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8S)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one is sourced from PubChem (CID 131934022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).