(16R)-3-(cyclopropylmethyl)-13-fluoro-9-imino-5,16-dimethyl-8-(methylaminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,10(15),11,13,18,20-octaen-19-amine

C26H31FN6O — CID 166836636

IUPAC(16R)-3-(cyclopropylmethyl)-13-fluoro-9-imino-5,16-dimethyl-8-(methylaminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,10(15),11,13,18,20-octaen-19-amine
SMILES[H]/N=C1/c2ccc(F)cc2[C@@H](C)Oc2cc(cnc2N)-c2c(c(C)nn2CC2CC2)CC1CNC
InChIInChI=1S/C26H31FN6O/c1-14-21-8-17(11-30-3)24(28)20-7-6-19(27)10-22(20)15(2)34-23-9-18(12-31-26(23)29)25(21)33(32-14)13-16-4-5-16/h6-7,9-10,12,15-17,28,30H,4-5,8,11,13H2,1-3H3,(H2,29,31)/b28-24+/t15-,17?/m1/s1
InChIKeyVUOUXTGPSXQMDT-GLACXSQXSA-N
MW462.57 g/mol
LogP4.28
Rot. Bonds4

About (16R)-3-(cyclopropylmethyl)-13-fluoro-9-imino-5,16-dimethyl-8-(methylaminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,10(15),11,13,18,20-octaen-19-amine

(16R)-3-(cyclopropylmethyl)-13-fluoro-9-imino-5,16-dimethyl-8-(methylaminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,10(15),11,13,18,20-octaen-19-amine (PubChem CID 166836636) has the molecular formula C26H31FN6O and a molecular weight of 462.57 g/mol. Its IUPAC name is (16R)-3-(cyclopropylmethyl)-13-fluoro-9-imino-5,16-dimethyl-8-(methylaminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,10(15),11,13,18,20-octaen-19-amine.

Molecular Properties

Compound Name(16R)-3-(cyclopropylmethyl)-13-fluoro-9-imino-5,16-dimethyl-8-(methylaminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,10(15),11,13,18,20-octaen-19-amine
PubChem CID166836636
Molecular FormulaC26H31FN6O
Molecular Weight462.57 g/mol
Exact Mass462.25
IUPAC Name(16R)-3-(cyclopropylmethyl)-13-fluoro-9-imino-5,16-dimethyl-8-(methylaminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,10(15),11,13,18,20-octaen-19-amine
SMILES[H]/N=C1/c2ccc(F)cc2[C@@H](C)Oc2cc(cnc2N)-c2c(c(C)nn2CC2CC2)CC1CNC
InChIInChI=1S/C26H31FN6O/c1-14-21-8-17(11-30-3)24(28)20-7-6-19(27)10-22(20)15(2)34-23-9-18(12-31-26(23)29)25(21)33(32-14)13-16-4-5-16/h6-7,9-10,12,15-17,28,30H,4-5,8,11,13H2,1-3H3,(H2,29,31)/b28-24+/t15-,17?/m1/s1
InChIKeyVUOUXTGPSXQMDT-GLACXSQXSA-N
XLogP4.28
TPSA101.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (16R)-3-(cyclopropylmethyl)-13-fluoro-9-imino-5,16-dimethyl-8-(methylaminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,10(15),11,13,18,20-octaen-19-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (16R)-3-(cyclopropylmethyl)-13-fluoro-9-imino-5,16-dimethyl-8-(methylaminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,10(15),11,13,18,20-octaen-19-amine?
The IUPAC name of (16R)-3-(cyclopropylmethyl)-13-fluoro-9-imino-5,16-dimethyl-8-(methylaminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,10(15),11,13,18,20-octaen-19-amine (CID 166836636) is (16R)-3-(cyclopropylmethyl)-13-fluoro-9-imino-5,16-dimethyl-8-(methylaminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,10(15),11,13,18,20-octaen-19-amine.
What is the SMILES notation for (16R)-3-(cyclopropylmethyl)-13-fluoro-9-imino-5,16-dimethyl-8-(methylaminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,10(15),11,13,18,20-octaen-19-amine?
The canonical SMILES for (16R)-3-(cyclopropylmethyl)-13-fluoro-9-imino-5,16-dimethyl-8-(methylaminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,10(15),11,13,18,20-octaen-19-amine is [H]/N=C1/c2ccc(F)cc2[C@@H](C)Oc2cc(cnc2N)-c2c(c(C)nn2CC2CC2)CC1CNC.
What is the InChIKey of (16R)-3-(cyclopropylmethyl)-13-fluoro-9-imino-5,16-dimethyl-8-(methylaminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,10(15),11,13,18,20-octaen-19-amine?
The InChIKey is VUOUXTGPSXQMDT-GLACXSQXSA-N. The full InChI is InChI=1S/C26H31FN6O/c1-14-21-8-17(11-30-3)24(28)20-7-6-19(27)10-22(20)15(2)34-23-9-18(12-31-26(23)29)25(21)33(32-14)13-16-4-5-16/h6-7,9-10,12,15-17,28,30H,4-5,8,11,13H2,1-3H3,(H2,29,31)/b28-24+/t15-,17?/m1/s1.
What are the key properties of (16R)-3-(cyclopropylmethyl)-13-fluoro-9-imino-5,16-dimethyl-8-(methylaminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,10(15),11,13,18,20-octaen-19-amine?
(16R)-3-(cyclopropylmethyl)-13-fluoro-9-imino-5,16-dimethyl-8-(methylaminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,10(15),11,13,18,20-octaen-19-amine has a molecular weight of 462.57 g/mol, XLogP of 4.28, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-3-(cyclopropylmethyl)-13-fluoro-9-imino-5,16-dimethyl-8-(methylaminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,10(15),11,13,18,20-octaen-19-amine is sourced from PubChem (CID 166836636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).