10-[3-[4-(3-fluoropropoxy)phenyl]propyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

C22H22FN7O2 — CID 54581663

IUPAC10-[3-[4-(3-fluoropropoxy)phenyl]propyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESNc1nc2c(cnn2CCCc2ccc(OCCCF)cc2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C22H22FN7O2/c23-10-3-13-31-16-8-6-15(7-9-16)4-1-11-29-20-17(14-25-29)21-26-19(18-5-2-12-32-18)28-30(21)22(24)27-20/h2,5-9,12,14H,1,3-4,10-11,13H2,(H2,24,27)
InChIKeyYUYZFCWSIMWYED-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.69
Rot. Bonds9

About 10-[3-[4-(3-fluoropropoxy)phenyl]propyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

10-[3-[4-(3-fluoropropoxy)phenyl]propyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (PubChem CID 54581663) has the molecular formula C22H22FN7O2 and a molecular weight of 435.46 g/mol. Its IUPAC name is 10-[3-[4-(3-fluoropropoxy)phenyl]propyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

Molecular Properties

Compound Name10-[3-[4-(3-fluoropropoxy)phenyl]propyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
PubChem CID54581663
Molecular FormulaC22H22FN7O2
Molecular Weight435.46 g/mol
Exact Mass435.18
IUPAC Name10-[3-[4-(3-fluoropropoxy)phenyl]propyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESNc1nc2c(cnn2CCCc2ccc(OCCCF)cc2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C22H22FN7O2/c23-10-3-13-31-16-8-6-15(7-9-16)4-1-11-29-20-17(14-25-29)21-26-19(18-5-2-12-32-18)28-30(21)22(24)27-20/h2,5-9,12,14H,1,3-4,10-11,13H2,(H2,24,27)
InChIKeyYUYZFCWSIMWYED-UHFFFAOYSA-N
XLogP3.69
TPSA109.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 10-[3-[4-(3-fluoropropoxy)phenyl]propyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine with MolForge

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Related Compounds

2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetic acid
CID 11015572
4-(furan-2-yl)-10-[2-[4-(4-methoxyphenyl)phenyl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 44568291
4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]benzenecarboximidamide
CID 10972594
4-(furan-2-yl)-10-[2-[6-(2H-tetrazol-5-yl)-3-pyridinyl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 146271132
10-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 21220572
10-[2-(1,3-dihydroisoindol-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 10126504
2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanone
CID 146327896
1-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperidin-4-one
CID 21363908
2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 168655219
3-[[1-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperidin-4-ylidene]amino]oxypropan-1-ol
CID 20785217
N-(2-aminoethyl)-2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]acetamide
CID 146468375
4-(2,3-dihydrofuran-5-yl)-10-[3-(4-methylphenyl)propyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 155747209

Frequently Asked Questions

What is the IUPAC name of 10-[3-[4-(3-fluoropropoxy)phenyl]propyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The IUPAC name of 10-[3-[4-(3-fluoropropoxy)phenyl]propyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (CID 54581663) is 10-[3-[4-(3-fluoropropoxy)phenyl]propyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.
What is the SMILES notation for 10-[3-[4-(3-fluoropropoxy)phenyl]propyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The canonical SMILES for 10-[3-[4-(3-fluoropropoxy)phenyl]propyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is Nc1nc2c(cnn2CCCc2ccc(OCCCF)cc2)c2nc(-c3ccco3)nn12.
What is the InChIKey of 10-[3-[4-(3-fluoropropoxy)phenyl]propyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The InChIKey is YUYZFCWSIMWYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O2/c23-10-3-13-31-16-8-6-15(7-9-16)4-1-11-29-20-17(14-25-29)21-26-19(18-5-2-12-32-18)28-30(21)22(24)27-20/h2,5-9,12,14H,1,3-4,10-11,13H2,(H2,24,27).
What are the key properties of 10-[3-[4-(3-fluoropropoxy)phenyl]propyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
10-[3-[4-(3-fluoropropoxy)phenyl]propyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine has a molecular weight of 435.46 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[4-(3-fluoropropoxy)phenyl]propyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is sourced from PubChem (CID 54581663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).