6-(3-aminopropyl)-11-(3,5-difluoro-2-pyridinyl)-18-methyl-6,11,15,18-tetrazapentacyclo[11.6.1.02,10.04,8.016,20]icosa-1(19),2(10),3,8,13,16(20)-hexaene-7,17-dione

C25H22F2N6O2 — CID 178028635

IUPAC6-(3-aminopropyl)-11-(3,5-difluoro-2-pyridinyl)-18-methyl-6,11,15,18-tetrazapentacyclo[11.6.1.02,10.04,8.016,20]icosa-1(19),2(10),3,8,13,16(20)-hexaene-7,17-dione
SMILESCn1cc2c3c(c[nH]c3c1=O)CN(c1ncc(F)cc1F)c1cc3c(cc1-2)CN(CCCN)C3=O
InChIInChI=1S/C25H22F2N6O2/c1-31-12-18-17-5-13-10-32(4-2-3-28)24(34)16(13)7-20(17)33(23-19(27)6-15(26)9-30-23)11-14-8-29-22(21(14)18)25(31)35/h5-9,12,29H,2-4,10-11,28H2,1H3
InChIKeyWDPJBNDANLWRNP-UHFFFAOYSA-N
MW476.49 g/mol
LogP3.16
Rot. Bonds4

About 6-(3-aminopropyl)-11-(3,5-difluoro-2-pyridinyl)-18-methyl-6,11,15,18-tetrazapentacyclo[11.6.1.02,10.04,8.016,20]icosa-1(19),2(10),3,8,13,16(20)-hexaene-7,17-dione

6-(3-aminopropyl)-11-(3,5-difluoro-2-pyridinyl)-18-methyl-6,11,15,18-tetrazapentacyclo[11.6.1.02,10.04,8.016,20]icosa-1(19),2(10),3,8,13,16(20)-hexaene-7,17-dione (PubChem CID 178028635) has the molecular formula C25H22F2N6O2 and a molecular weight of 476.49 g/mol. Its IUPAC name is 6-(3-aminopropyl)-11-(3,5-difluoro-2-pyridinyl)-18-methyl-6,11,15,18-tetrazapentacyclo[11.6.1.02,10.04,8.016,20]icosa-1(19),2(10),3,8,13,16(20)-hexaene-7,17-dione.

Molecular Properties

Compound Name6-(3-aminopropyl)-11-(3,5-difluoro-2-pyridinyl)-18-methyl-6,11,15,18-tetrazapentacyclo[11.6.1.02,10.04,8.016,20]icosa-1(19),2(10),3,8,13,16(20)-hexaene-7,17-dione
PubChem CID178028635
Molecular FormulaC25H22F2N6O2
Molecular Weight476.49 g/mol
Exact Mass476.18
IUPAC Name6-(3-aminopropyl)-11-(3,5-difluoro-2-pyridinyl)-18-methyl-6,11,15,18-tetrazapentacyclo[11.6.1.02,10.04,8.016,20]icosa-1(19),2(10),3,8,13,16(20)-hexaene-7,17-dione
SMILESCn1cc2c3c(c[nH]c3c1=O)CN(c1ncc(F)cc1F)c1cc3c(cc1-2)CN(CCCN)C3=O
InChIInChI=1S/C25H22F2N6O2/c1-31-12-18-17-5-13-10-32(4-2-3-28)24(34)16(13)7-20(17)33(23-19(27)6-15(26)9-30-23)11-14-8-29-22(21(14)18)25(31)35/h5-9,12,29H,2-4,10-11,28H2,1H3
InChIKeyWDPJBNDANLWRNP-UHFFFAOYSA-N
XLogP3.16
TPSA100.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(3-aminopropyl)-11-(3,5-difluoro-2-pyridinyl)-18-methyl-6,11,15,18-tetrazapentacyclo[11.6.1.02,10.04,8.016,20]icosa-1(19),2(10),3,8,13,16(20)-hexaene-7,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopropyl)-11-(3,5-difluoro-2-pyridinyl)-18-methyl-6,11,15,18-tetrazapentacyclo[11.6.1.02,10.04,8.016,20]icosa-1(19),2(10),3,8,13,16(20)-hexaene-7,17-dione?
The IUPAC name of 6-(3-aminopropyl)-11-(3,5-difluoro-2-pyridinyl)-18-methyl-6,11,15,18-tetrazapentacyclo[11.6.1.02,10.04,8.016,20]icosa-1(19),2(10),3,8,13,16(20)-hexaene-7,17-dione (CID 178028635) is 6-(3-aminopropyl)-11-(3,5-difluoro-2-pyridinyl)-18-methyl-6,11,15,18-tetrazapentacyclo[11.6.1.02,10.04,8.016,20]icosa-1(19),2(10),3,8,13,16(20)-hexaene-7,17-dione.
What is the SMILES notation for 6-(3-aminopropyl)-11-(3,5-difluoro-2-pyridinyl)-18-methyl-6,11,15,18-tetrazapentacyclo[11.6.1.02,10.04,8.016,20]icosa-1(19),2(10),3,8,13,16(20)-hexaene-7,17-dione?
The canonical SMILES for 6-(3-aminopropyl)-11-(3,5-difluoro-2-pyridinyl)-18-methyl-6,11,15,18-tetrazapentacyclo[11.6.1.02,10.04,8.016,20]icosa-1(19),2(10),3,8,13,16(20)-hexaene-7,17-dione is Cn1cc2c3c(c[nH]c3c1=O)CN(c1ncc(F)cc1F)c1cc3c(cc1-2)CN(CCCN)C3=O.
What is the InChIKey of 6-(3-aminopropyl)-11-(3,5-difluoro-2-pyridinyl)-18-methyl-6,11,15,18-tetrazapentacyclo[11.6.1.02,10.04,8.016,20]icosa-1(19),2(10),3,8,13,16(20)-hexaene-7,17-dione?
The InChIKey is WDPJBNDANLWRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O2/c1-31-12-18-17-5-13-10-32(4-2-3-28)24(34)16(13)7-20(17)33(23-19(27)6-15(26)9-30-23)11-14-8-29-22(21(14)18)25(31)35/h5-9,12,29H,2-4,10-11,28H2,1H3.
What are the key properties of 6-(3-aminopropyl)-11-(3,5-difluoro-2-pyridinyl)-18-methyl-6,11,15,18-tetrazapentacyclo[11.6.1.02,10.04,8.016,20]icosa-1(19),2(10),3,8,13,16(20)-hexaene-7,17-dione?
6-(3-aminopropyl)-11-(3,5-difluoro-2-pyridinyl)-18-methyl-6,11,15,18-tetrazapentacyclo[11.6.1.02,10.04,8.016,20]icosa-1(19),2(10),3,8,13,16(20)-hexaene-7,17-dione has a molecular weight of 476.49 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopropyl)-11-(3,5-difluoro-2-pyridinyl)-18-methyl-6,11,15,18-tetrazapentacyclo[11.6.1.02,10.04,8.016,20]icosa-1(19),2(10),3,8,13,16(20)-hexaene-7,17-dione is sourced from PubChem (CID 178028635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).