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(6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methyl-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one

C26H24FN5O3 — CID 142612710

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methyl-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
SMILESCc1cc(Nc2cnc3c(c2)N2C(=O)CC[C@H]2CO3)ncc1-c1ccc(N2CCCC2=O)c(F)c1
InChIInChI=1S/C26H24FN5O3/c1-15-9-23(30-17-11-22-26(29-12-17)35-14-18-5-7-25(34)32(18)22)28-13-19(15)16-4-6-21(20(27)10-16)31-8-2-3-24(31)33/h4,6,9-13,18H,2-3,5,7-8,14H2,1H3,(H,28,30)/t18-/m0/s1
InChIKeySQPIWMOZKGNHEJ-SFHVURJKSA-N
MW473.51 g/mol
LogP4.35
Rot. Bonds4

About (6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methyl-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one

(6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methyl-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one (PubChem CID 142612710) has the molecular formula C26H24FN5O3 and a molecular weight of 473.51 g/mol. Its IUPAC name is (6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methyl-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one.

Molecular Properties

Compound Name(6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methyl-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
PubChem CID142612710
Molecular FormulaC26H24FN5O3
Molecular Weight473.51 g/mol
Exact Mass473.19
IUPAC Name(6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methyl-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
SMILESCc1cc(Nc2cnc3c(c2)N2C(=O)CC[C@H]2CO3)ncc1-c1ccc(N2CCCC2=O)c(F)c1
InChIInChI=1S/C26H24FN5O3/c1-15-9-23(30-17-11-22-26(29-12-17)35-14-18-5-7-25(34)32(18)22)28-13-19(15)16-4-6-21(20(27)10-16)31-8-2-3-24(31)33/h4,6,9-13,18H,2-3,5,7-8,14H2,1H3,(H,28,30)/t18-/m0/s1
InChIKeySQPIWMOZKGNHEJ-SFHVURJKSA-N
XLogP4.35
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methyl-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methyl-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one?
The IUPAC name of (6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methyl-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one (CID 142612710) is (6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methyl-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one.
What is the SMILES notation for (6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methyl-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one?
The canonical SMILES for (6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methyl-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one is Cc1cc(Nc2cnc3c(c2)N2C(=O)CC[C@H]2CO3)ncc1-c1ccc(N2CCCC2=O)c(F)c1.
What is the InChIKey of (6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methyl-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one?
The InChIKey is SQPIWMOZKGNHEJ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H24FN5O3/c1-15-9-23(30-17-11-22-26(29-12-17)35-14-18-5-7-25(34)32(18)22)28-13-19(15)16-4-6-21(20(27)10-16)31-8-2-3-24(31)33/h4,6,9-13,18H,2-3,5,7-8,14H2,1H3,(H,28,30)/t18-/m0/s1.
What are the key properties of (6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methyl-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one?
(6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methyl-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one has a molecular weight of 473.51 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methyl-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one is sourced from PubChem (CID 142612710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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