1-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]pent-1-yn-3-ol;molecular fluorine

C27H24F9N5O4 — CID 159751599

IUPAC1-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]pent-1-yn-3-ol;molecular fluorine
SMILESCCC(O)C#Cc1cnc(Nc2cc([N+](=O)[O-])c(F)cc2OC)nc1-c1cn2c3c(cccc13)CCC2.FF.FF.FF.FF
InChIInChI=1S/C27H24FN5O4.4F2/c1-3-18(34)10-9-17-14-29-27(30-22-13-23(33(35)36)21(28)12-24(22)37-2)31-25(17)20-15-32-11-5-7-16-6-4-8-19(20)26(16)32;4*1-2/h4,6,8,12-15,18,34H,3,5,7,11H2,1-2H3,(H,29,30,31);;;;
InChIKeyNDSIWOGPNWACMA-UHFFFAOYSA-N
MW653.50 g/mol
LogP8.33
Rot. Bonds6

About 1-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]pent-1-yn-3-ol;molecular fluorine

1-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]pent-1-yn-3-ol;molecular fluorine (PubChem CID 159751599) has the molecular formula C27H24F9N5O4 and a molecular weight of 653.50 g/mol. Its IUPAC name is 1-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]pent-1-yn-3-ol;molecular fluorine.

Molecular Properties

Compound Name1-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]pent-1-yn-3-ol;molecular fluorine
PubChem CID159751599
Molecular FormulaC27H24F9N5O4
Molecular Weight653.50 g/mol
Exact Mass653.17
IUPAC Name1-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]pent-1-yn-3-ol;molecular fluorine
SMILESCCC(O)C#Cc1cnc(Nc2cc([N+](=O)[O-])c(F)cc2OC)nc1-c1cn2c3c(cccc13)CCC2.FF.FF.FF.FF
InChIInChI=1S/C27H24FN5O4.4F2/c1-3-18(34)10-9-17-14-29-27(30-22-13-23(33(35)36)21(28)12-24(22)37-2)31-25(17)20-15-32-11-5-7-16-6-4-8-19(20)26(16)32;4*1-2/h4,6,8,12-15,18,34H,3,5,7,11H2,1-2H3,(H,29,30,31);;;;
InChIKeyNDSIWOGPNWACMA-UHFFFAOYSA-N
XLogP8.33
TPSA115.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.50
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]pent-1-yn-3-ol;molecular fluorine?
The IUPAC name of 1-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]pent-1-yn-3-ol;molecular fluorine (CID 159751599) is 1-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]pent-1-yn-3-ol;molecular fluorine.
What is the SMILES notation for 1-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]pent-1-yn-3-ol;molecular fluorine?
The canonical SMILES for 1-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]pent-1-yn-3-ol;molecular fluorine is CCC(O)C#Cc1cnc(Nc2cc([N+](=O)[O-])c(F)cc2OC)nc1-c1cn2c3c(cccc13)CCC2.FF.FF.FF.FF.
What is the InChIKey of 1-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]pent-1-yn-3-ol;molecular fluorine?
The InChIKey is NDSIWOGPNWACMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O4.4F2/c1-3-18(34)10-9-17-14-29-27(30-22-13-23(33(35)36)21(28)12-24(22)37-2)31-25(17)20-15-32-11-5-7-16-6-4-8-19(20)26(16)32;4*1-2/h4,6,8,12-15,18,34H,3,5,7,11H2,1-2H3,(H,29,30,31);;;;.
What are the key properties of 1-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]pent-1-yn-3-ol;molecular fluorine?
1-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]pent-1-yn-3-ol;molecular fluorine has a molecular weight of 653.50 g/mol, XLogP of 8.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]pent-1-yn-3-ol;molecular fluorine is sourced from PubChem (CID 159751599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).