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

C29H28FN5O4 — CID 142612038

IUPAC(6S)-12-[[9-fluoro-5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]-4,4-dimethyl-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
SMILESCC1Oc2cc(N3CCCC3=O)c(F)cc2-c2cnc(Nc3cnc4c(c3)N3C(=O)C(C)(C)C[C@H]3CO4)cc21
InChIInChI=1S/C29H28FN5O4/c1-15-18-9-25(33-16-7-23-27(32-12-16)38-14-17-11-29(2,3)28(37)35(17)23)31-13-20(18)19-8-21(30)22(10-24(19)39-15)34-6-4-5-26(34)36/h7-10,12-13,15,17H,4-6,11,14H2,1-3H3,(H,31,33)/t15?,17-/m0/s1
InChIKeyASRVUDQOYMUCDA-LWKPJOBUSA-N
MW529.57 g/mol
LogP5.13
Rot. Bonds3

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

(6S)-12-[[9-fluoro-5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]-4,4-dimethyl-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one (PubChem CID 142612038) has the molecular formula C29H28FN5O4 and a molecular weight of 529.57 g/mol. Its IUPAC name is (6S)-12-[[9-fluoro-5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]-4,4-dimethyl-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one.

Molecular Properties

Compound Name(6S)-12-[[9-fluoro-5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]-4,4-dimethyl-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
PubChem CID142612038
Molecular FormulaC29H28FN5O4
Molecular Weight529.57 g/mol
Exact Mass529.21
IUPAC Name(6S)-12-[[9-fluoro-5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]-4,4-dimethyl-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
SMILESCC1Oc2cc(N3CCCC3=O)c(F)cc2-c2cnc(Nc3cnc4c(c3)N3C(=O)C(C)(C)C[C@H]3CO4)cc21
InChIInChI=1S/C29H28FN5O4/c1-15-18-9-25(33-16-7-23-27(32-12-16)38-14-17-11-29(2,3)28(37)35(17)23)31-13-20(18)19-8-21(30)22(10-24(19)39-15)34-6-4-5-26(34)36/h7-10,12-13,15,17H,4-6,11,14H2,1-3H3,(H,31,33)/t15?,17-/m0/s1
InChIKeyASRVUDQOYMUCDA-LWKPJOBUSA-N
XLogP5.13
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.57
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(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
(6S)-12-[[4-methyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one
CID 142612713
(6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-propan-2-yl-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one
CID 142612715
1-[5-methyl-3-[[1-(2-methylpropanoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]amino]-5H-chromeno[4,3-c]pyridin-8-yl]pyrrolidin-2-one
CID 142612084
1-[3-[[2-(hydroxymethyl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]amino]-5-methyl-5H-chromeno[4,3-c]pyridin-8-yl]pyrrolidin-2-one
CID 166707860
1-[4-[4-cyclopropyl-6-[[(6S)-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-12-yl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one
CID 166787996
1-[(5S)-3-[(5-amino-3-pyridinyl)amino]-5-methyl-5H-chromeno[4,3-c]pyridin-8-yl]pyrrolidin-2-one
CID 155225587
(6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
CID 142612310
3-[[1-(1-hydroxy-2,2-dimethylpropyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]amino]-N,N,5-trimethyl-5H-chromeno[4,3-c]pyridine-8-carboxamide
CID 166717036
1-[5-[[9-fluoro-5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]imidazolidin-2-one
CID 142612237
1-[5-methyl-3-(pyridazin-3-ylamino)-5H-chromeno[4,3-c]pyridin-8-yl]pyrrolidin-2-one
CID 142612064
(6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrazin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
CID 142612466

Frequently Asked Questions

What is the IUPAC name of (6S)-12-[[9-fluoro-5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]-4,4-dimethyl-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one?
The IUPAC name of (6S)-12-[[9-fluoro-5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]-4,4-dimethyl-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one (CID 142612038) is (6S)-12-[[9-fluoro-5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]-4,4-dimethyl-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-[[9-fluoro-5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]-4,4-dimethyl-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one?
The canonical SMILES for (6S)-12-[[9-fluoro-5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]-4,4-dimethyl-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one is CC1Oc2cc(N3CCCC3=O)c(F)cc2-c2cnc(Nc3cnc4c(c3)N3C(=O)C(C)(C)C[C@H]3CO4)cc21.
What is the InChIKey of (6S)-12-[[9-fluoro-5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]-4,4-dimethyl-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one?
The InChIKey is ASRVUDQOYMUCDA-LWKPJOBUSA-N. The full InChI is InChI=1S/C29H28FN5O4/c1-15-18-9-25(33-16-7-23-27(32-12-16)38-14-17-11-29(2,3)28(37)35(17)23)31-13-20(18)19-8-21(30)22(10-24(19)39-15)34-6-4-5-26(34)36/h7-10,12-13,15,17H,4-6,11,14H2,1-3H3,(H,31,33)/t15?,17-/m0/s1.
What are the key properties of (6S)-12-[[9-fluoro-5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]-4,4-dimethyl-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one?
(6S)-12-[[9-fluoro-5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]-4,4-dimethyl-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one has a molecular weight of 529.57 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-12-[[9-fluoro-5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]-4,4-dimethyl-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one is sourced from PubChem (CID 142612038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).