(2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-(quinazolin-4-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C25H22FN5O4 — CID 142486829

IUPAC(2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-(quinazolin-4-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESC[C@H]1COc2c(N3CC[C@H](Nc4ncnc5ccccc45)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C25H22FN5O4/c1-13-11-35-23-20-16(22(32)17(25(33)34)10-31(13)20)8-18(26)21(23)30-7-6-14(9-30)29-24-15-4-2-3-5-19(15)27-12-28-24/h2-5,8,10,12-14H,6-7,9,11H2,1H3,(H,33,34)(H,27,28,29)/t13-,14-/m0/s1
InChIKeyDEPXCABGHJLSSW-KBPBESRZSA-N
MW475.48 g/mol
LogP3.43
Rot. Bonds4

About (2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-(quinazolin-4-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

(2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-(quinazolin-4-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 142486829) has the molecular formula C25H22FN5O4 and a molecular weight of 475.48 g/mol. Its IUPAC name is (2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-(quinazolin-4-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name(2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-(quinazolin-4-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
PubChem CID142486829
Molecular FormulaC25H22FN5O4
Molecular Weight475.48 g/mol
Exact Mass475.17
IUPAC Name(2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-(quinazolin-4-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESC[C@H]1COc2c(N3CC[C@H](Nc4ncnc5ccccc45)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C25H22FN5O4/c1-13-11-35-23-20-16(22(32)17(25(33)34)10-31(13)20)8-18(26)21(23)30-7-6-14(9-30)29-24-15-4-2-3-5-19(15)27-12-28-24/h2-5,8,10,12-14H,6-7,9,11H2,1H3,(H,33,34)(H,27,28,29)/t13-,14-/m0/s1
InChIKeyDEPXCABGHJLSSW-KBPBESRZSA-N
XLogP3.43
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-(quinazolin-4-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-7-fluoro-2-methyl-10-oxo-6-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 142486716
(2S)-6-[3-[(5-aminopyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 147720243
(2S)-6-[(3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 142486675
bis((2S)-7-fluoro-2-methyl-6-[(3R)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid);(2S)-7-fluoro-2-methyl-6-[(3S)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 161056964
(2S)-7-fluoro-2-methyl-10-oxo-6-[(3R)-3-(pyrimidin-2-ylmethyl)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 158402259
7-fluoro-6-(3-hydroxypyrrolidin-1-yl)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 13060064
(2S)-6-[(3R)-3-[(5-aminopyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;2-N-cyclopentylpyrimidine-2,5-diamine;(2S)-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 158897802
(2S)-7-fluoro-6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydrate
CID 122187695
(2S)-6-[[(3R)-1-(5-aminopyrimidin-2-yl)pyrrolidin-3-yl]amino]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 142486674
CID 174110764
CID 174110764
(2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 157232049
(2S)-7-fluoro-2-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 86573487

Frequently Asked Questions

What is the IUPAC name of (2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-(quinazolin-4-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The IUPAC name of (2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-(quinazolin-4-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 142486829) is (2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-(quinazolin-4-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.
What is the SMILES notation for (2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-(quinazolin-4-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The canonical SMILES for (2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-(quinazolin-4-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is C[C@H]1COc2c(N3CC[C@H](Nc4ncnc5ccccc45)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23.
What is the InChIKey of (2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-(quinazolin-4-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The InChIKey is DEPXCABGHJLSSW-KBPBESRZSA-N. The full InChI is InChI=1S/C25H22FN5O4/c1-13-11-35-23-20-16(22(32)17(25(33)34)10-31(13)20)8-18(26)21(23)30-7-6-14(9-30)29-24-15-4-2-3-5-19(15)27-12-28-24/h2-5,8,10,12-14H,6-7,9,11H2,1H3,(H,33,34)(H,27,28,29)/t13-,14-/m0/s1.
What are the key properties of (2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-(quinazolin-4-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
(2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-(quinazolin-4-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 475.48 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-(quinazolin-4-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 142486829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).