(6aR,10aR)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-9-isocyano-10a-(3-methylbutyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol

C30H30F2N4O — CID 153485434

IUPAC(6aR,10aR)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-9-isocyano-10a-(3-methylbutyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol
SMILES[C-]#[N+]C1=C(O)C[C@H]2CCc3c(-c4ccccc4F)nc(-c4ccnc(CF)c4)nc3[C@]2(CCC(C)C)C1
InChIInChI=1S/C30H30F2N4O/c1-18(2)10-12-30-16-25(33-3)26(37)15-20(30)8-9-23-27(22-6-4-5-7-24(22)32)35-29(36-28(23)30)19-11-13-34-21(14-19)17-31/h4-7,11,13-14,18,20,37H,8-10,12,15-17H2,1-2H3/t20-,30-/m1/s1
InChIKeyQNIYBVWRMWMXTJ-PRAQEBQASA-N
MW500.59 g/mol
LogP7.53
Rot. Bonds6

About (6aR,10aR)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-9-isocyano-10a-(3-methylbutyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol

(6aR,10aR)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-9-isocyano-10a-(3-methylbutyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol (PubChem CID 153485434) has the molecular formula C30H30F2N4O and a molecular weight of 500.59 g/mol. Its IUPAC name is (6aR,10aR)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-9-isocyano-10a-(3-methylbutyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol.

Molecular Properties

Compound Name(6aR,10aR)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-9-isocyano-10a-(3-methylbutyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol
PubChem CID153485434
Molecular FormulaC30H30F2N4O
Molecular Weight500.59 g/mol
Exact Mass500.24
IUPAC Name(6aR,10aR)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-9-isocyano-10a-(3-methylbutyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol
SMILES[C-]#[N+]C1=C(O)C[C@H]2CCc3c(-c4ccccc4F)nc(-c4ccnc(CF)c4)nc3[C@]2(CCC(C)C)C1
InChIInChI=1S/C30H30F2N4O/c1-18(2)10-12-30-16-25(33-3)26(37)15-20(30)8-9-23-27(22-6-4-5-7-24(22)32)35-29(36-28(23)30)19-11-13-34-21(14-19)17-31/h4-7,11,13-14,18,20,37H,8-10,12,15-17H2,1-2H3/t20-,30-/m1/s1
InChIKeyQNIYBVWRMWMXTJ-PRAQEBQASA-N
XLogP7.53
TPSA63.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6aR,10aR)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-9-isocyano-10a-(3-methylbutyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-9-isocyano-10a-(3-methylbutyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol?
The IUPAC name of (6aR,10aR)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-9-isocyano-10a-(3-methylbutyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol (CID 153485434) is (6aR,10aR)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-9-isocyano-10a-(3-methylbutyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol.
What is the SMILES notation for (6aR,10aR)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-9-isocyano-10a-(3-methylbutyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol?
The canonical SMILES for (6aR,10aR)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-9-isocyano-10a-(3-methylbutyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol is [C-]#[N+]C1=C(O)C[C@H]2CCc3c(-c4ccccc4F)nc(-c4ccnc(CF)c4)nc3[C@]2(CCC(C)C)C1.
What is the InChIKey of (6aR,10aR)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-9-isocyano-10a-(3-methylbutyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol?
The InChIKey is QNIYBVWRMWMXTJ-PRAQEBQASA-N. The full InChI is InChI=1S/C30H30F2N4O/c1-18(2)10-12-30-16-25(33-3)26(37)15-20(30)8-9-23-27(22-6-4-5-7-24(22)32)35-29(36-28(23)30)19-11-13-34-21(14-19)17-31/h4-7,11,13-14,18,20,37H,8-10,12,15-17H2,1-2H3/t20-,30-/m1/s1.
What are the key properties of (6aR,10aR)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-9-isocyano-10a-(3-methylbutyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol?
(6aR,10aR)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-9-isocyano-10a-(3-methylbutyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol has a molecular weight of 500.59 g/mol, XLogP of 7.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-9-isocyano-10a-(3-methylbutyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol is sourced from PubChem (CID 153485434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).