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-(3-fluoropropyl)-N-methylpyrrolidin-3-amine

C26H33FN10O — CID 156835975

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-(3-fluoropropyl)-N-methylpyrrolidin-3-amine
SMILESC[C@H]1CCOc2c(cnn2C)-c2nccc(n2)Nc2cc3c(cn2)c(N2CCC(N(C)CCCF)C2)nn31
InChIInChI=1S/C26H33FN10O/c1-17-7-12-38-26-20(15-30-35(26)3)24-28-9-5-22(32-24)31-23-13-21-19(14-29-23)25(33-37(17)21)36-11-6-18(16-36)34(2)10-4-8-27/h5,9,13-15,17-18H,4,6-8,10-12,16H2,1-3H3,(H,28,29,31,32)/t17-,18?/m0/s1
InChIKeyOMDAPOQKQCIVPH-ZENAZSQFSA-N
MW520.62 g/mol
LogP3.58
Rot. Bonds5

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-(3-fluoropropyl)-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-(3-fluoropropyl)-N-methylpyrrolidin-3-amine (PubChem CID 156835975) has the molecular formula C26H33FN10O and a molecular weight of 520.62 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-(3-fluoropropyl)-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-(3-fluoropropyl)-N-methylpyrrolidin-3-amine
PubChem CID156835975
Molecular FormulaC26H33FN10O
Molecular Weight520.62 g/mol
Exact Mass520.28
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-(3-fluoropropyl)-N-methylpyrrolidin-3-amine
SMILESC[C@H]1CCOc2c(cnn2C)-c2nccc(n2)Nc2cc3c(cn2)c(N2CCC(N(C)CCCF)C2)nn31
InChIInChI=1S/C26H33FN10O/c1-17-7-12-38-26-20(15-30-35(26)3)24-28-9-5-22(32-24)31-23-13-21-19(14-29-23)25(33-37(17)21)36-11-6-18(16-36)34(2)10-4-8-27/h5,9,13-15,17-18H,4,6-8,10-12,16H2,1-3H3,(H,28,29,31,32)/t17-,18?/m0/s1
InChIKeyOMDAPOQKQCIVPH-ZENAZSQFSA-N
XLogP3.58
TPSA102.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.62
LogP ≤ 53.58
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-(3-fluoropropyl)-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-(3-fluoropropyl)-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-(3-fluoropropyl)-N-methylpyrrolidin-3-amine (CID 156835975) 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-(3-fluoropropyl)-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-(3-fluoropropyl)-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-(3-fluoropropyl)-N-methylpyrrolidin-3-amine is C[C@H]1CCOc2c(cnn2C)-c2nccc(n2)Nc2cc3c(cn2)c(N2CCC(N(C)CCCF)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-(3-fluoropropyl)-N-methylpyrrolidin-3-amine?
The InChIKey is OMDAPOQKQCIVPH-ZENAZSQFSA-N. The full InChI is InChI=1S/C26H33FN10O/c1-17-7-12-38-26-20(15-30-35(26)3)24-28-9-5-22(32-24)31-23-13-21-19(14-29-23)25(33-37(17)21)36-11-6-18(16-36)34(2)10-4-8-27/h5,9,13-15,17-18H,4,6-8,10-12,16H2,1-3H3,(H,28,29,31,32)/t17-,18?/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-(3-fluoropropyl)-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-(3-fluoropropyl)-N-methylpyrrolidin-3-amine has a molecular weight of 520.62 g/mol, XLogP of 3.58, 5 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-(3-fluoropropyl)-N-methylpyrrolidin-3-amine is sourced from PubChem (CID 156835975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).