[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(7-oxa-1-azaspiro[4.4]nonan-1-yl)methanone

C26H26F3N7O2 — CID 176827346

IUPAC[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(7-oxa-1-azaspiro[4.4]nonan-1-yl)methanone
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C(=O)N3CCCC34CCOC4)c3ncnn3c2n1
InChIInChI=1S/C26H26F3N7O2/c1-14(16-5-3-6-17(20(16)27)21(28)29)32-22-18-11-19(23-30-13-31-36(23)24(18)34-15(2)33-22)25(37)35-9-4-7-26(35)8-10-38-12-26/h3,5-6,11,13-14,21H,4,7-10,12H2,1-2H3,(H,32,33,34)/t14-,26?/m1/s1
InChIKeyVEXBBCLPPFMPHT-ZUXKRAEMSA-N
MW525.54 g/mol
LogP4.63
Rot. Bonds5

About [10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(7-oxa-1-azaspiro[4.4]nonan-1-yl)methanone

[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(7-oxa-1-azaspiro[4.4]nonan-1-yl)methanone (PubChem CID 176827346) has the molecular formula C26H26F3N7O2 and a molecular weight of 525.54 g/mol. Its IUPAC name is [10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(7-oxa-1-azaspiro[4.4]nonan-1-yl)methanone.

Molecular Properties

Compound Name[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(7-oxa-1-azaspiro[4.4]nonan-1-yl)methanone
PubChem CID176827346
Molecular FormulaC26H26F3N7O2
Molecular Weight525.54 g/mol
Exact Mass525.21
IUPAC Name[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(7-oxa-1-azaspiro[4.4]nonan-1-yl)methanone
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C(=O)N3CCCC34CCOC4)c3ncnn3c2n1
InChIInChI=1S/C26H26F3N7O2/c1-14(16-5-3-6-17(20(16)27)21(28)29)32-22-18-11-19(23-30-13-31-36(23)24(18)34-15(2)33-22)25(37)35-9-4-7-26(35)8-10-38-12-26/h3,5-6,11,13-14,21H,4,7-10,12H2,1-2H3,(H,32,33,34)/t14-,26?/m1/s1
InChIKeyVEXBBCLPPFMPHT-ZUXKRAEMSA-N
XLogP4.63
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(7-oxa-1-azaspiro[4.4]nonan-1-yl)methanone with MolForge

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Related Compounds

[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 176827447
[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 176827331
ethyl 10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-7-carboxylate
CID 172558362
1-[4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,12-dimethyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-4-hydroxypiperidin-1-yl]ethanone
CID 176827348
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-morpholin-4-yl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine
CID 176827419
[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone
CID 164550519
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydrazinyl-2-methylpyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 172558377
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-methyl-7-[1-(trifluoromethyl)cyclopropyl]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine
CID 176827396
[4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-4-oxo-1,4λ5-azaphosphinan-1-yl]-(1-fluorocyclopropyl)methanone
CID 170219112
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one
CID 171362562
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-morpholin-4-ylpyrido[2,3-d]pyrimidin-4-amine
CID 175446690
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethyl-6-pyridin-3-ylpyrido[2,3-d]pyrimidin-7-one
CID 161168643

Frequently Asked Questions

What is the IUPAC name of [10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(7-oxa-1-azaspiro[4.4]nonan-1-yl)methanone?
The IUPAC name of [10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(7-oxa-1-azaspiro[4.4]nonan-1-yl)methanone (CID 176827346) is [10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(7-oxa-1-azaspiro[4.4]nonan-1-yl)methanone.
What is the SMILES notation for [10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(7-oxa-1-azaspiro[4.4]nonan-1-yl)methanone?
The canonical SMILES for [10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(7-oxa-1-azaspiro[4.4]nonan-1-yl)methanone is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C(=O)N3CCCC34CCOC4)c3ncnn3c2n1.
What is the InChIKey of [10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(7-oxa-1-azaspiro[4.4]nonan-1-yl)methanone?
The InChIKey is VEXBBCLPPFMPHT-ZUXKRAEMSA-N. The full InChI is InChI=1S/C26H26F3N7O2/c1-14(16-5-3-6-17(20(16)27)21(28)29)32-22-18-11-19(23-30-13-31-36(23)24(18)34-15(2)33-22)25(37)35-9-4-7-26(35)8-10-38-12-26/h3,5-6,11,13-14,21H,4,7-10,12H2,1-2H3,(H,32,33,34)/t14-,26?/m1/s1.
What are the key properties of [10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(7-oxa-1-azaspiro[4.4]nonan-1-yl)methanone?
[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(7-oxa-1-azaspiro[4.4]nonan-1-yl)methanone has a molecular weight of 525.54 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(7-oxa-1-azaspiro[4.4]nonan-1-yl)methanone is sourced from PubChem (CID 176827346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).