(Z)-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-6,6-difluoro-5-(methylideneamino)oxyhex-4-enamide

C22H22F2N6O2 — CID 145054625

IUPAC(Z)-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-6,6-difluoro-5-(methylideneamino)oxyhex-4-enamide
SMILESC=NO/C(=C\CCC(=O)Nc1ccc(-n2c3c(c4ncnc(N)c42)CCC3)cc1)C(F)F
InChIInChI=1S/C22H22F2N6O2/c1-26-32-17(21(23)24)6-3-7-18(31)29-13-8-10-14(11-9-13)30-16-5-2-4-15(16)19-20(30)22(25)28-12-27-19/h6,8-12,21H,1-5,7H2,(H,29,31)(H2,25,27,28)/b17-6-
InChIKeyDDKUYEZYQOEZDJ-FMQZQXMHSA-N
MW440.45 g/mol
LogP3.99
Rot. Bonds8

About (Z)-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-6,6-difluoro-5-(methylideneamino)oxyhex-4-enamide

(Z)-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-6,6-difluoro-5-(methylideneamino)oxyhex-4-enamide (PubChem CID 145054625) has the molecular formula C22H22F2N6O2 and a molecular weight of 440.45 g/mol. Its IUPAC name is (Z)-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-6,6-difluoro-5-(methylideneamino)oxyhex-4-enamide.

Molecular Properties

Compound Name(Z)-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-6,6-difluoro-5-(methylideneamino)oxyhex-4-enamide
PubChem CID145054625
Molecular FormulaC22H22F2N6O2
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC Name(Z)-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-6,6-difluoro-5-(methylideneamino)oxyhex-4-enamide
SMILESC=NO/C(=C\CCC(=O)Nc1ccc(-n2c3c(c4ncnc(N)c42)CCC3)cc1)C(F)F
InChIInChI=1S/C22H22F2N6O2/c1-26-32-17(21(23)24)6-3-7-18(31)29-13-8-10-14(11-9-13)30-16-5-2-4-15(16)19-20(30)22(25)28-12-27-19/h6,8-12,21H,1-5,7H2,(H,29,31)(H2,25,27,28)/b17-6-
InChIKeyDDKUYEZYQOEZDJ-FMQZQXMHSA-N
XLogP3.99
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-ethylurea
CID 66556924
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]benzamide
CID 66556925
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 121265781
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-(1-methylindol-3-yl)propanamide
CID 121265898
7-(4-aminophenyl)-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine;benzyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]carbamate;methane
CID 161036604
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-yl]acetamide
CID 121265795
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]formamide;1-(difluoromethyl)-4-ethylpyrazole
CID 145054629
2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-(2,1,3-benzoxadiazol-5-yl)acetamide
CID 121265493
2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[6-(2-methoxypropan-2-yl)-3-pyridinyl]acetamide
CID 121265859
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(1-methylpyrazol-3-yl)acetamide
CID 121265686
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 121265737
2-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]acetic acid
CID 121265913

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-6,6-difluoro-5-(methylideneamino)oxyhex-4-enamide?
The IUPAC name of (Z)-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-6,6-difluoro-5-(methylideneamino)oxyhex-4-enamide (CID 145054625) is (Z)-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-6,6-difluoro-5-(methylideneamino)oxyhex-4-enamide.
What is the SMILES notation for (Z)-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-6,6-difluoro-5-(methylideneamino)oxyhex-4-enamide?
The canonical SMILES for (Z)-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-6,6-difluoro-5-(methylideneamino)oxyhex-4-enamide is C=NO/C(=C\CCC(=O)Nc1ccc(-n2c3c(c4ncnc(N)c42)CCC3)cc1)C(F)F.
What is the InChIKey of (Z)-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-6,6-difluoro-5-(methylideneamino)oxyhex-4-enamide?
The InChIKey is DDKUYEZYQOEZDJ-FMQZQXMHSA-N. The full InChI is InChI=1S/C22H22F2N6O2/c1-26-32-17(21(23)24)6-3-7-18(31)29-13-8-10-14(11-9-13)30-16-5-2-4-15(16)19-20(30)22(25)28-12-27-19/h6,8-12,21H,1-5,7H2,(H,29,31)(H2,25,27,28)/b17-6-.
What are the key properties of (Z)-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-6,6-difluoro-5-(methylideneamino)oxyhex-4-enamide?
(Z)-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-6,6-difluoro-5-(methylideneamino)oxyhex-4-enamide has a molecular weight of 440.45 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-6,6-difluoro-5-(methylideneamino)oxyhex-4-enamide is sourced from PubChem (CID 145054625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).