1-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-N-(2-fluoroethyl)-N-methylpyrrolidin-3-amine

C25H31FN10O — CID 156835973

IUPAC1-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-N-(2-fluoroethyl)-N-methylpyrrolidin-3-amine
SMILESC[C@H]1CCOc2c(cnn2C)-c2nccc(n2)Nc2cc3c(cn2)c(N2CCC(N(C)CCF)C2)nn31
InChIInChI=1S/C25H31FN10O/c1-16-6-11-37-25-19(14-29-34(25)3)23-27-8-4-21(31-23)30-22-12-20-18(13-28-22)24(32-36(16)20)35-9-5-17(15-35)33(2)10-7-26/h4,8,12-14,16-17H,5-7,9-11,15H2,1-3H3,(H,27,28,30,31)/t16-,17?/m0/s1
InChIKeyNLLKCDKSGDBMDZ-BHWOMJMDSA-N
MW506.59 g/mol
LogP3.19
Rot. Bonds4

About 1-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-N-(2-fluoroethyl)-N-methylpyrrolidin-3-amine

1-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-N-(2-fluoroethyl)-N-methylpyrrolidin-3-amine (PubChem CID 156835973) has the molecular formula C25H31FN10O and a molecular weight of 506.59 g/mol. Its IUPAC name is 1-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-N-(2-fluoroethyl)-N-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-N-(2-fluoroethyl)-N-methylpyrrolidin-3-amine
PubChem CID156835973
Molecular FormulaC25H31FN10O
Molecular Weight506.59 g/mol
Exact Mass506.27
IUPAC Name1-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-N-(2-fluoroethyl)-N-methylpyrrolidin-3-amine
SMILESC[C@H]1CCOc2c(cnn2C)-c2nccc(n2)Nc2cc3c(cn2)c(N2CCC(N(C)CCF)C2)nn31
InChIInChI=1S/C25H31FN10O/c1-16-6-11-37-25-19(14-29-34(25)3)23-27-8-4-21(31-23)30-22-12-20-18(13-28-22)24(32-36(16)20)35-9-5-17(15-35)33(2)10-7-26/h4,8,12-14,16-17H,5-7,9-11,15H2,1-3H3,(H,27,28,30,31)/t16-,17?/m0/s1
InChIKeyNLLKCDKSGDBMDZ-BHWOMJMDSA-N
XLogP3.19
TPSA102.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-N-(2-fluoroethyl)-N-methylpyrrolidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-N-(2-fluoroethyl)-N-methylpyrrolidin-3-amine?
The IUPAC name of 1-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-N-(2-fluoroethyl)-N-methylpyrrolidin-3-amine (CID 156835973) is 1-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-N-(2-fluoroethyl)-N-methylpyrrolidin-3-amine.
What is the SMILES notation for 1-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-N-(2-fluoroethyl)-N-methylpyrrolidin-3-amine?
The canonical SMILES for 1-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-N-(2-fluoroethyl)-N-methylpyrrolidin-3-amine is C[C@H]1CCOc2c(cnn2C)-c2nccc(n2)Nc2cc3c(cn2)c(N2CCC(N(C)CCF)C2)nn31.
What is the InChIKey of 1-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-N-(2-fluoroethyl)-N-methylpyrrolidin-3-amine?
The InChIKey is NLLKCDKSGDBMDZ-BHWOMJMDSA-N. The full InChI is InChI=1S/C25H31FN10O/c1-16-6-11-37-25-19(14-29-34(25)3)23-27-8-4-21(31-23)30-22-12-20-18(13-28-22)24(32-36(16)20)35-9-5-17(15-35)33(2)10-7-26/h4,8,12-14,16-17H,5-7,9-11,15H2,1-3H3,(H,27,28,30,31)/t16-,17?/m0/s1.
What are the key properties of 1-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-N-(2-fluoroethyl)-N-methylpyrrolidin-3-amine?
1-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-N-(2-fluoroethyl)-N-methylpyrrolidin-3-amine has a molecular weight of 506.59 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-N-(2-fluoroethyl)-N-methylpyrrolidin-3-amine is sourced from PubChem (CID 156835973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).