(6aR,7R,10aS)-4-(3-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

C29H22FN5O — CID 153485554

IUPAC(6aR,7R,10aS)-4-(3-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ncnc5ccccc45)nc(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C29H22FN5O/c1-16-21-12-11-20-24(17-7-6-8-18(30)13-17)34-28(25-19-9-4-5-10-22(19)32-15-33-25)35-27(20)29(21,2)14-23(31-3)26(16)36/h4-10,13-16,21H,11-12H2,1-2H3/t16-,21-,29-/m1/s1
InChIKeyDRMVZCOLJOABIM-IZVNATSUSA-N
MW475.53 g/mol
LogP5.73
Rot. Bonds2

About (6aR,7R,10aS)-4-(3-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

(6aR,7R,10aS)-4-(3-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (PubChem CID 153485554) has the molecular formula C29H22FN5O and a molecular weight of 475.53 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-(3-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

Molecular Properties

Compound Name(6aR,7R,10aS)-4-(3-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
PubChem CID153485554
Molecular FormulaC29H22FN5O
Molecular Weight475.53 g/mol
Exact Mass475.18
IUPAC Name(6aR,7R,10aS)-4-(3-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ncnc5ccccc45)nc(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C29H22FN5O/c1-16-21-12-11-20-24(17-7-6-8-18(30)13-17)34-28(25-19-9-4-5-10-22(19)32-15-33-25)35-27(20)29(21,2)14-23(31-3)26(16)36/h4-10,13-16,21H,11-12H2,1-2H3/t16-,21-,29-/m1/s1
InChIKeyDRMVZCOLJOABIM-IZVNATSUSA-N
XLogP5.73
TPSA72.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.53
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6aR,7R,10aS)-4-(3-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-4-(3-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The IUPAC name of (6aR,7R,10aS)-4-(3-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (CID 153485554) is (6aR,7R,10aS)-4-(3-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.
What is the SMILES notation for (6aR,7R,10aS)-4-(3-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The canonical SMILES for (6aR,7R,10aS)-4-(3-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ncnc5ccccc45)nc(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (6aR,7R,10aS)-4-(3-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The InChIKey is DRMVZCOLJOABIM-IZVNATSUSA-N. The full InChI is InChI=1S/C29H22FN5O/c1-16-21-12-11-20-24(17-7-6-8-18(30)13-17)34-28(25-19-9-4-5-10-22(19)32-15-33-25)35-27(20)29(21,2)14-23(31-3)26(16)36/h4-10,13-16,21H,11-12H2,1-2H3/t16-,21-,29-/m1/s1.
What are the key properties of (6aR,7R,10aS)-4-(3-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
(6aR,7R,10aS)-4-(3-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one has a molecular weight of 475.53 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-4-(3-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 153485554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).